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1001189.cif
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#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001189
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn1.6 Cd.4 Sn O4'
_chemical_formula_sum 'Cd0.4 O4 Sn Zn1.6'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide (1.6/.4/1/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.76(1)
_cell_length_b 8.76(1)
_cell_length_c 8.76(1)
_cell_volume 672.2
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cd.4 O4 Sn Zn1.6'
_cod_database_code 1001189
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.67 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.465 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.33 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.035 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.39 0.39 0.39 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001190.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001190
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn1.4 Cd.6 Sn O4'
_chemical_formula_sum 'Cd0.6 O4 Sn Zn1.4'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide (1.4/.6/1)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.82(1)
_cell_length_b 8.82(1)
_cell_length_c 8.82(1)
_cell_volume 686.1
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cd.6 O4 Sn Zn1.4'
_cod_database_code 1001190
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.5 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.45 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.5 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.05 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.39 0.39 0.39 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001191.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001191
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn1.2 Cd.8 Sn O4'
_chemical_formula_sum 'Cd0.8 O4 Sn Zn1.2'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide (1.2/.8/1/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.88(1)
_cell_length_b 8.88(1)
_cell_length_c 8.88(1)
_cell_volume 700.2
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cd.8 O4 Sn Zn1.2'
_cod_database_code 1001191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.36 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.42 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.64 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.08 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.39 0.39 0.39 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001192.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001192
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn Cd Sn O4'
_chemical_formula_sum 'Cd O4 Sn Zn'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.94(1)
_cell_length_b 8.94(1)
_cell_length_c 8.94(1)
_cell_volume 714.5
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001192
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.27 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.365 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.73 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.135 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.39 0.39 0.39 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001193.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001193
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn.8 Cd1.2 Sn O4'
_chemical_formula_sum 'Cd1.2 O4 Sn Zn0.8'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide (.8/1.2/1/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.98(1)
_cell_length_b 8.98(1)
_cell_length_c 8.98(1)
_cell_volume 724.2
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cd1.2 O4 Sn Zn.8'
_cod_database_code 1001193
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.22 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.29 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.78 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.21 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.395 0.395 0.395 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001194.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001194
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn.5 Cd1.5 Sn O4'
_chemical_formula_sum 'Cd1.5 O4 Sn Zn0.5'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide (.5/1.5/1/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.03(1)
_cell_length_b 9.03(1)
_cell_length_c 9.03(1)
_cell_volume 736.3
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cd1.5 O4 Sn Zn.5'
_cod_database_code 1001194
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.15 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.175 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.85 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.325 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.395 0.395 0.395 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001195.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001195
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Substitution du zinc par le cadmium dans le spinelle Zn~2~ Sn O~4~.
Etude de la repartition des cations dans la solution solide Zn~2-2x~
Cd~2x~ Sn O~4~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 543
_journal_page_last 545
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Zn.4 Cd1.6 Sn O4'
_chemical_formula_sum 'Cd1.6 O4 Sn Zn0.4'
_chemical_name_systematic 'Zinc cadmium tin(IV) oxide (.4/1.6/1/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.05(1)
_cell_length_b 9.05(1)
_cell_length_c 9.05(1)
_cell_volume 741.2
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cd1.6 O4 Sn Zn.4'
_cod_database_code 1001195
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 0.12 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.14 0 d
Cd1 Cd2+ 8 a 0. 0. 0. 0.88 0 d
Cd2 Cd2+ 16 d 0.625 0.625 0.625 0.36 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.395 0.395 0.395 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Cd2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1001196.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001196
loop_
_publ_author_name
'Ennaciri, A'
'Michel, D'
'Perez y Jorba, M'
'Pannetier, J'
_publ_section_title
;
Neutron Diffraction Determination of the Structure of an Ordered
Scheelite - Type: Zr~3~ Ge O~8~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 793
_journal_page_last 799
_journal_paper_doi 10.1016/0025-5408(84)90037-0
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Zr3 Ge O8'
_chemical_formula_sum 'Ge O8 Zr3'
_chemical_name_systematic 'Trizirconium germanium oxide'
_space_group_IT_number 121
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 121
_symmetry_space_group_name_Hall 'I -4 2'
_symmetry_space_group_name_H-M 'I -4 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.005(1)
_cell_length_b 5.005(1)
_cell_length_c 10.452(2)
_cell_volume 261.8
_refine_ls_R_factor_all 0.027
_cod_database_code 1001196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-y,x,-z
y,-x,-z
y,x,z
-y,-x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 2 b 0. 0. 0.5 1. 0 d
Zr2 Zr4+ 4 d 0. 0.5 0.25 1. 0 d
Ge1 Ge4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 i 0.2004(5) 0.2004(5) 0.3410(6) 1. 0 d
O2 O2- 8 i 0.2170(5) 0.2170(5) 0.0904(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Ge4+ 4.000
O2- -2.000
|
1001197.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001197
loop_
_publ_author_name
'Groult, D'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A Pentagonal Tunnel Structure with Copper in Square Planar
Coordination: The Oxides K Cu Nb~3~ O~9~ and K Cu Ta~3~
O~9~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 184
_journal_page_last 192
_journal_paper_doi 10.1016/0022-4596(84)90093-8
_journal_volume 53
_journal_year 1984
_chemical_formula_structural 'K Cu Ta3 O9'
_chemical_formula_sum 'Cu K O9 Ta3'
_chemical_name_systematic 'Potassium copper tantalate'
_space_group_IT_number 30
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 30
_symmetry_space_group_name_Hall 'P 2 -2bc'
_symmetry_space_group_name_H-M 'P n c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.862(8)
_cell_length_b 10.187(10)
_cell_length_c 7.638(6)
_cell_volume 689.5
_exptl_crystal_density_meas 7.62(6)
_refine_ls_R_factor_all 0.067
_cod_database_code 1001197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,1/2+y,1/2+z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.081(4) 0.259(6) 0.255(9) 1. 0 d
Cu1 Cu2+ 2 b 0.5 0. 0.252(8) 1. 0 d
Cu2 Cu2+ 2 b 0.5 0. 0.752(4) 1. 0 d
Ta1 Ta5+ 4 c 0.4292(11) 0.252(5) -0.003(8) 1. 0 d
Ta2 Ta5+ 4 c 0.8021(15) 0.4360(11) -0.018(5) 1. 0 d
Ta3 Ta5+ 4 c 0.7991(15) 0.0613(11) -0.012(9) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 2 a 0. 0. 0.5 1. 0 d
O3 O2- 4 c 0.260(8) 0.118(8) -0.031(9) 1. 0 d
O4 O2- 4 c 0.259(8) 0.403(8) 0.061(8) 1. 0 d
O5 O2- 4 c 0.575(7) 0.384(8) 0.058(9) 1. 0 d
O6 O2- 4 c 0.576(8) 0.392(7) 0.461(8) 1. 0 d
O7 O2- 4 c 0.875(8) 0.253(8) 0.006(9) 1. 0 d
O8 O2- 4 c 0.406(8) 0.186(8) 0.258(9) 1. 0 d
O9 O2- 4 c 0.171(9) 0.589(10) 0.249(8) 1. 0 d
O10 O2- 4 c 0.271(9) 0.540(11) 0.757(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Cu2+ 2.000
Ta5+ 5.000
O2- -2.000
|
1001198.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001198
loop_
_publ_author_name
'Goreaud, M'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Le tungstate de rubidium Rb~20+x~ (W~4~ O~6~)~1/3-x/12~ W~32~ O~108~ :
pyrochlore a reseau hote deficitaire
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 145
_journal_page_last 151
_journal_paper_doi 10.1016/0022-4596(79)90153-1
_journal_volume 27
_journal_year 1979
_chemical_formula_structural 'RB21.79 W32.74 O108'
_chemical_formula_sum 'O108 Rb21.79 W32.74'
_chemical_name_systematic 'RUBIDIUM TUNGSTEN OXIDE (21.8/32.7/108)'
_space_group_IT_number 82
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 82
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 15.966
_cell_length_b 15.966
_cell_length_c 10.099
_cell_volume 2574.4
_refine_ls_R_factor_all 0.075
_cod_database_code 1001198
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 8 g 0.13072(10) 0.18242(10) 0.3530(2) 1. 0 d
W2 W6+ 8 g 0.27863(11) 0.14773(10) 0.0867(2) 1. 0 d
W3 W6+ 8 g 0.03788(10) 0.39155(9) 0.3833(2) 1. 0 d
W4 W6+ 8 g 0.01587(10) 0.23759(11) 0.6655(2) 1. 0 d
W5 W6+ 8 g 0.4494(11) 0.5964(11) 0.3791(20) 0.092 0 d
Rb1 Rb1+ 4 e 0. 0. 0.5258(33) 0.5 0 d
Rb2 Rb1+ 8 g 0.4779(17) 0. 0.25 0.25 0 d
Rb3 Rb1+ 8 g 0.4106(5) 0.2069(7) 0.5067(8) 1. 0 d
Rb4 Rb1+ 8 g 0.2840(3) 0.3844(4) 0.2167(6) 1. 0 d
Rb5 Rb1+ 8 g 0.015 0.015 0.024 0.2235 0 d
O1 O2- 8 g 0.189(2) 0.092(2) 0.411(3) 1. 0 d
O2 O2- 8 g 0.296(2) 0.056(2) 0.226(3) 1. 0 d
O3 O2- 8 g 0.139(2) 0.410(4) 0.489(3) 1. 0 d
O4 O2- 8 g 0.198(3) 0.102(3) 0.012(4) 1. 0 d
O5 O2- 8 g 0.0588(31) 0.1306(31) 0.2550(53) 1. 0 d
O6 O2- 8 g 0.067(2) 0.183(2) 0.508(3) 1. 0 d
O7 O2- 8 g 0.217(2) 0.204(2) 0.223(3) 1. 0 d
O8 O2- 8 g 0.390(2) 0.200(2) 0.190(3) 1. 0 d
O9 O2- 8 g 0.215(2) 0.258(2) 0.486(3) 1. 0 d
O10 O2- 8 g 0.088(2) 0.301(2) 0.313(3) 1. 0 d
O11 O2- 8 g 0.461(2) 0.345(2) 0.269(3) 1. 0 d
O12 O2- 4 f 0. 0.5 0.441(5) 1. 0 d
O13 O2- 8 g 0.333(2) 0.014(2) 0.490(3) 1. 0 d
O14 O2- 8 g 0.109(2) 0.459(2) 0.244(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.930
Rb1+ 1.000
O2- -2.000
|
1001199.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001199
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur l'evolution thermique des pyrochlores d'hydroxonium et d'ammonium
H~3~ O M W O~6~, H~4~ O M~2~ O~6~ et N H~4~ M W O~6~ (M = Nb, Ta)
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 61
_journal_page_last 66
_journal_paper_doi 10.1016/0022-1902(74)80658-5
_journal_volume 36
_journal_year 1974
_chemical_formula_structural 'TA W O5.5 (H2 O)0.75'
_chemical_formula_sum 'H1.5 O6.25 Ta W'
_chemical_name_systematic
;
TANTALUM TUNGSTEN OXIDE HYDRATE (1/1/5.5/.8)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.319
_cell_length_b 10.319
_cell_length_c 10.319
_cell_volume 1098.8
_exptl_crystal_density_meas 6.15
_refine_ls_R_factor_all 0.068
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001199
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.324 0.125 0.125 0.92 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.75 2 d
H1 H1+ 16 d -1. -1. -1. 0.75 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001200.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001200
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title 'Sur la synthese d'un oxychlorure de plomb'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 278
_journal_page_last 280
_journal_volume 87
_journal_year 1964
_chemical_formula_analytical 'Pb3.6 Cl1.8 O4'
_chemical_formula_structural 'Pb4 Cl2 O4'
_chemical_formula_sum 'Cl2 O4 Pb4'
_chemical_name_systematic 'Lead chloride oxide (4/2/4)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.91
_cell_length_b 3.91
_cell_length_c 13.
_cell_volume 198.7
_exptl_crystal_density_meas 7.33
_cod_database_code 1001200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 e 0. 0. 0.150(2) 1. 0 d
O1 O2- 4 d 0. 0.5 0.25 1. 0 d
Cl1 Cl1- 2 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.500
O2- -2.000
Cl1- -1.000
|
1001201.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001201
loop_
_publ_author_name
'Hervieu, M'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Titanoniobates et Titanotantalates avec une structure a tunnels: les
oxydes A Ti~3~ M O~9~ et (A~2~ Ti~6~ O~13~)~n~ * A Ti~3~ M O~9~
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 339
_journal_page_last 346
_journal_volume 1979
_journal_year 1979
_chemical_formula_structural 'Rb Ti3 Nb O9'
_chemical_formula_sum 'Nb O9 Rb Ti3'
_chemical_name_systematic 'Trititanium rubidium niobium oxide'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2bc'
_symmetry_space_group_name_H-M 'P n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.407
_cell_length_b 3.797
_cell_length_c 14.918
_cell_volume 362.9
_exptl_crystal_density_meas 4.29
_refine_ls_R_factor_all 0.077
_cod_original_sg_symbol_H-M 'P n m m Z'
_cod_database_code 1001201
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 b 0.2129 0.75 0.25 1. 0 d
Ti1 Ti4+ 4 f 0.3115 0.25 0.0442 0.75 0 d
Ti2 Ti4+ 4 f 0.7543 0.25 0.1273 0.75 0 d
Nb1 Nb5+ 4 f 0.3115 0.25 0.0442 0.25 0 d
Nb2 Nb5+ 4 f 0.7543 0.25 0.1273 0.25 0 d
O1 O2- 4 f 0.6608 0.25 0.5218 1. 0 d
O2 O2- 4 f 0.2231 0.25 0.5996 1. 0 d
O3 O2- 4 f 0.4308 0.25 0.15 1. 0 d
O4 O2- 4 f 0.0295 0.25 0.0836 1. 0 d
O5 O2- 2 a 0.834 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001202.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001202
loop_
_publ_author_name
'Besse, J P'
'Baud, G'
'Chevalier, R'
'Gasperin, M'
_publ_section_title
;
Structure Cristalline d'Oxydes Doubles de Rhenium. II.L'Oxyde de
Lanthane-Rhenium La~6~ Re~4~ O~18~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3532
_journal_page_last 3535
_journal_paper_doi 10.1107/S056774087801153X
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'La6 Re4 O18'
_chemical_formula_sum 'La6 O18 Re4'
_chemical_name_systematic 'Lanthanum rhenium oxide (6/4/18)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 105.32(20)
_cell_angle_beta 111.17(20)
_cell_angle_gamma 92.94(15)
_cell_formula_units_Z 1
_cell_length_a 6.858(5)
_cell_length_b 11.198(7)
_cell_length_c 5.673(4)
_cell_volume 386.6
_exptl_crystal_density_meas 7.97
_refine_ls_R_factor_all 0.059
_cod_database_code 1001202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Re1 Re4+ 2 i 0.1122(1) 0.0909(1) 0.6003(1) 1. 0 d
Re2 Re5+ 2 i 0.6219(1) 0.4283(1) 0.0730(1) 1. 0 d
La1 La3+ 2 i 0.9055(2) 0.3804(1) 0.6622(2) 1. 0 d
La2 La3+ 2 i 0.7248(2) 0.7295(1) 0.7274(2) 1. 0 d
La3 La3+ 2 i 0.6659(2) 0.1178(1) 0.8972(2) 1. 0 d
O1 O2- 2 i 0.3218(21) 0.4264(12) 0.0475(27) 1. 0 d
O2 O2- 2 i 0.6909(21) 0.9346(12) 0.0856(27) 1. 0 d
O3 O2- 2 i 0.9155(21) 0.4073(12) 0.1103(27) 1. 0 d
O4 O2- 2 i 0.0207(22) 0.8160(13) 0.1787(29) 1. 0 d
O5 O2- 2 i 0.6151(21) 0.2887(12) 0.2235(27) 1. 0 d
O6 O2- 2 i 0.4442(21) 0.6869(13) 0.2697(28) 1. 0 d
O7 O2- 2 i 0.9904(21) 0.1872(13) 0.3698(28) 1. 0 d
O8 O2- 2 i 0.7492(23) 0.5367(13) 0.4224(30) 1. 0 d
O9 O2- 2 i 0.3264(22) 0.0726(13) 0.4555(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re4+ 4.000
Re5+ 5.000
La3+ 3.000
O2- -2.000
|
1001203.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001203
loop_
_publ_author_name
'Deschanvres, A'
'Raveau, B'
'Tollemer, F'
_publ_section_title
;
Remplacement de metal bivalent par le cuivre dans les titanates de type
Perowskite
;
_journal_coden_ASTM BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 4077
_journal_page_last 4078
_journal_volume 1967
_journal_year 1967
_chemical_formula_structural 'Ca Cu3 Ti4 O12'
_chemical_formula_sum 'Ca Cu3 O12 Ti4'
_chemical_name_systematic 'Calcium tricopper tetratitanium oxide'
_space_group_IT_number 229
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 229
_symmetry_space_group_name_Hall '-I 4 2 3'
_symmetry_space_group_name_H-M 'I m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.393(1)
_cell_length_b 7.393(1)
_cell_length_c 7.393(1)
_cell_volume 404.1
_cod_database_code 1001203
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2+y,1/2+z
1/2-y,1/2+z,1/2+x
1/2-z,1/2+x,1/2+y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2+x,1/2-y,1/2+z
1/2+y,1/2-z,1/2+x
1/2+z,1/2-x,1/2+y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2+x,1/2+y,1/2-z
1/2+y,1/2+z,1/2-x
1/2+z,1/2+x,1/2-y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Ti1 Ti4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 h 0. 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cu2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1001204.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001204
loop_
_publ_author_name
'Nguyen, N'
'Choisnet, J'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Oxygen Defect K~2~NiF~4~-Type Oxides: The Compounds La~2-x~Sr~x~CuO~4-
x/2+d~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 120
_journal_page_last 127
_journal_paper_doi 10.1016/0022-4596(81)90310-8
_journal_volume 39
_journal_year 1981
_chemical_formula_analytical 'La0.8 Sr1.2 Cu O3.4'
_chemical_formula_structural 'La.74 Sr1.2 Cu O4'
_chemical_formula_sum 'Cu La0.74 O4 Sr1.2'
_chemical_name_systematic
;
Lathanum strontium copper oxide (0.8/1.2/1/3.4)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 50
_cell_length_a 18.804
_cell_length_b 18.804
_cell_length_c 12.941
_cell_volume 4575.8
_refine_ls_R_factor_all 0.064
_cod_original_formula_sum 'Cu La.74 O4 Sr1.2'
_cod_database_code 1001204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0. 0.347 1. 0 d
Sr2 Sr2+ 16 n 0.194 0. 0.359 0.75 0 d
La1 La3+ 16 n 0.194 0. 0.359 0.25 0 d
Sr3 Sr2+ 16 n 0.403 0. 0.356 0.75 0 d
La2 La3+ 16 n 0.403 0. 0.356 0.25 0 d
Sr4 Sr2+ 16 m 0.2 0.2 0.357 1. 0 d
Sr5 Sr2+ 16 m 0.41 0.41 0.358 1. 0 d
La3 La3+ 32 o 0.389 0.192 0.357 0.9 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 8 i 0.2 0. 0. 1. 0 d
Cu3 Cu2+ 8 i 0.4 0. 0. 1. 0 d
Cu4 Cu2+ 8 h 0.2 0.2 0. 1. 0 d
Cu5 Cu2+ 8 h 0.405 0.405 0. 1. 0 d
Cu6 Cu2+ 16 l 0.403 0.205 0. 1. 0 d
O1 O2- 4 e 0. 0. 0.168 1. 0 d
O2 O2- 16 n 0.216 0. 0.168 1. 0 d
O3 O2- 16 n 0.382 0. 0.168 1. 0 d
O4 O2- 16 m 0.182 0.182 0.172 1. 0 d
O5 O2- 16 m 0.4 0.4 0.168 1. 0 d
O6 O2- 32 o 0.4 0.202 0.163 1. 0 d
O7 O2- 8 i 0.1 0. 0. 1. 0 d
O8 O2- 8 i 0.3 0. 0. 1. 0 d
O9 O2- 4 c 0. 0.5 0. 1. 0 d
O10 O2- 16 l 0.214 0.1 0. 1. 0 d
O11 O2- 16 l 0.43 0.1 0. 1. 0 d
O12 O2- 16 l 0.3 0.2 0. 1. 0 d
O13 O2- 16 l 0.39 0.31 0. 1. 0 d
O14 O2- 8 j 0.2 0.5 0. 1. 0 d
O15 O2- 8 j 0.4 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001205.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001205
loop_
_publ_author_name
'Rebbah, A'
'Pannetier, J'
'Raveau, B'
_publ_section_title
;
Localization of Hydrogen in the Layer Oxide H Ti Nb O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 57
_journal_page_last 62
_journal_paper_doi 10.1016/0022-4596(82)90034-2
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'H Ti Nb O5'
_chemical_formula_sum 'H Nb O5 Ti'
_chemical_name_systematic 'Hydrogen titanium niobium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.521(2)
_cell_length_b 3.773(1)
_cell_length_c 16.656(4)
_cell_volume 409.8
_refine_ls_R_factor_all 0.079
_cod_database_code 1001205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
H1 H1+ 4 c 0.393(15) 0.25 0.197(6) 1. 0 d
Ti1 Ti4+ 4 c 0.301(16) 0.25 0.023(7) 0.77 0 d
Nb1 Nb5+ 4 c 0.301(16) 0.25 0.023(7) 0.23 0 d
Ti2 Ti4+ 4 c 0.792(9) 0.25 0.125(3) 0.23 0 d
Nb2 Nb5+ 4 c 0.792(9) 0.25 0.125(3) 0.77 0 d
O1 O2- 4 c 0.072(6) 0.25 0.074(3) 1. 0 d
O2 O2- 4 c 0.644(7) 0.25 -0.006(3) 1. 0 d
O3 O2- 4 c 0.467(6) 0.25 0.132(3) 1. 0 d
O4 O2- 4 c 0.836(7) 0.25 0.226(3) 1. 0 d
O5 O2- 4 c 0.228(10) 0.25 0.913(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001206.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001206
loop_
_publ_author_name
'Rebbah, A'
'Pannetier, J'
'Raveau, B'
_publ_section_title
;
Localization of Hydrogen in the Layer Oxide H Ti Nb O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 57
_journal_page_last 62
_journal_paper_doi 10.1016/0022-4596(82)90034-2
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'H Ti Nb O5'
_chemical_formula_sum 'H Nb O5 Ti'
_chemical_name_systematic 'Hydrogen titanium niobium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.534(3)
_cell_length_b 3.777(1)
_cell_length_c 16.675(9)
_cell_volume 411.5
_refine_ls_R_factor_all 0.094
_cod_database_code 1001206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
H1 H1+ 4 c 0.404(7) 0.25 0.192(3) 1. 0 d
Ti1 Ti4+ 4 c 0.291(16) 0.25 0.024(7) 0.77 0 d
Nb1 Nb5+ 4 c 0.291(16) 0.25 0.024(7) 0.23 0 d
Ti2 Ti4+ 4 c 0.794(4) 0.25 0.122(2) 0.23 0 d
Nb2 Nb5+ 4 c 0.794(4) 0.25 0.122(2) 0.77 0 d
O1 O2- 4 c 0.069(3) 0.25 0.077(2) 1. 0 d
O2 O2- 4 c 0.641(3) 0.25 -0.008(2) 1. 0 d
O3 O2- 4 c 0.469(3) 0.25 0.131(2) 1. 0 d
O4 O2- 4 c 0.833(4) 0.25 0.224(1) 1. 0 d
O5 O2- 4 c 0.231(3) 0.25 0.909(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001207.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001207
loop_
_publ_author_name
'Rebbah, A'
'Pannetier, J'
'Raveau, B'
_publ_section_title
;
Localization of Hydrogen in the Layer Oxide H Ti Nb O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 57
_journal_page_last 62
_journal_paper_doi 10.1016/0022-4596(82)90034-2
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'D Ti Nb O5'
_chemical_formula_sum 'D Nb O5 Ti'
_chemical_name_systematic 'Deuterium titanium niobium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.534(4)
_cell_length_b 3.776(2)
_cell_length_c 16.677(11)
_cell_volume 411.5
_refine_ls_R_factor_all 0.119
_cod_database_code 1001207
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
D1 D1+ 4 c 0.401(8) 0.25 0.193(4) 1. 0 d
Ti1 Ti4+ 4 c 0.291(16) 0.25 0.024(7) 0.77 0 d
Nb1 Nb5+ 4 c 0.291(16) 0.25 0.024(7) 0.23 0 d
Ti2 Ti4+ 4 c 0.784(12) 0.25 0.119(4) 0.23 0 d
Nb2 Nb5+ 4 c 0.784(12) 0.25 0.119(4) 0.77 0 d
O1 O2- 4 c 0.064(9) 0.25 0.077(4) 1. 0 d
O2 O2- 4 c 0.650(8) 0.25 -0.009(4) 1. 0 d
O3 O2- 4 c 0.475(7) 0.25 0.140(3) 1. 0 d
O4 O2- 4 c 0.834(8) 0.25 0.221(3) 1. 0 d
O5 O2- 4 c 0.244(11) 0.25 0.913(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
D1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001208.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001208
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Structure du Triniobate(V) de Potassium K Nb~3~ O~8~, un Niobate
Lamellaire
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2024
_journal_page_last 2026
_journal_paper_doi 10.1107/S056774088200781X
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'K Nb3 O8'
_chemical_formula_sum 'K Nb3 O8'
_chemical_name_systematic 'Potassium triniobium oxide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-A 2 2a'
_symmetry_space_group_name_H-M 'A m a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.903(3)
_cell_length_b 21.16(2)
_cell_length_c 3.799(2)
_cell_volume 715.7
_exptl_crystal_density_meas 4.1
_refine_ls_R_factor_all 0.055
_cod_database_code 1001208
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
-x,-y,-z
x,y,-z
1/2+x,-y,-z
1/2-x,y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 f 0.9403(1) 0.3682(1) 0. 1. 0 d
Nb2 Nb5+ 4 c 0.25 0.2416(1) 0. 1. 0 d
K1 K1+ 4 c 0.25 0.9845(1) 0. 1. 0 d
O1 O2- 8 f 0.4080(4) 0.1565(2) 0. 1. 0 d
O2 O2- 8 f 0.0654(4) 0.4311(2) 0. 1. 0 d
O3 O2- 8 f 0.0951(4) 0.2954(2) 0. 1. 0 d
O4 O2- 4 c 0.25 0.7134(2) 0. 1. 0 d
O5 O2- 4 c 0.25 0.5851(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
K1+ 1.000
O2- -2.000
|
1001209.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001209
loop_
_publ_author_name
'Giroult, J P'
'Goreaud, M'
'Labbe, P H'
'Raveau, B'
_publ_section_title
;
P~4~ W~8~ O~32~: A mixed-valence tunnel structure built up of Re O~3~ -
type slabs connected through P O~4~ tetrahedra
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2139
_journal_page_last 2142
_journal_paper_doi 10.1107/S0567740881008248
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'P4 W8 O32'
_chemical_formula_sum 'O32 P4 W8'
_chemical_name_systematic 'Phosphorus tungsten oxide (4/8/32)'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 5.285(2)
_cell_length_b 6.569(1)
_cell_length_c 17.351(3)
_cell_volume 602.4
_refine_ls_R_factor_all 0.058
_cod_database_code 1001209
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 a 0.2425(11) 0.4119(2) 0.04479(8) 1. 0 d
W2 W6+ 4 a 0.2560(9) 0.2478(2) 0.37239(7) 1. 0 d
P1 P5+ 4 a 0.235(3) 0.0524(11) 0.1870(4) 1. 0 d
O1 O2- 4 a -0.033(7) 0.262(7) 0.007(2) 1. 0 d
O2 O2- 4 a 0.243(15) 0.245(5) 0.1395(15) 1. 0 d
O3 O2- 4 a 0.261(12) 0.117(4) 0.2710(14) 1. 0 d
O4 O2- 4 a -0.015(6) 0.102(5) 0.4037(19) 1. 0 d
O5 O2- 4 a 0.492(6) 0.062(5) 0.4111(19) 1. 0 d
O6 O2- 4 a 0.553(6) 0.414(5) 0.3332(15) 1. 0 d
O7 O2- 4 a 0.014(7) 0.444(5) 0.319(2) 1. 0 d
O8 O2- 4 a 0.251(9) 0.408(5) 0.4678(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.500
P5+ 5.000
O2- -2.000
|
1001210.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001210
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
_publ_section_title
;
Structure de l'Hexachlorure de Cadmium et de Dinckel Dodecahydrate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 234
_journal_page_last 236
_journal_paper_doi 10.1107/S0567740882002441
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'Cd Ni2 Cl6 (H2 O)12'
_chemical_formula_sum 'Cd Cl6 H24 Ni2 O12'
_chemical_name_systematic 'Cadmium dinickel chloride dodecahydrate'
_space_group_IT_number 143
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 143
_symmetry_space_group_name_Hall 'P 3'
_symmetry_space_group_name_H-M 'P 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.9509(7)
_cell_length_b 9.9509(7)
_cell_length_c 11.2393(7)
_cell_volume 963.8
_exptl_crystal_density_meas 2.23(3)
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'H24 Cd Cl6 Ni2 O12'
_cod_database_code 1001210
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 1 a 0. 0. 0. 1. 0 d
Cd2 Cd2+ 1 b 0.3333 -0.3333 0.53198(6) 1. 0 d
Ni1 Ni2+ 1 a 0. 0. 0.51143(9) 1. 0 d
Ni2 Ni2+ 1 c -0.3333 0.3333 0.12631(9) 1. 0 d
Ni3 Ni2+ 1 c -0.3333 0.3333 0.61363(10) 1. 0 d
Ni4 Ni2+ 1 b 0.3333 -0.3333 0.03245(11) 1. 0 d
Cl1 Cl1- 3 d 0.57120(12) -0.27585(13) 0.66667(11) 1. 0 d
Cl2 Cl1- 3 d 0.39886(15) -0.51250(15) 0.40088(11) 1. 0 d
Cl3 Cl1- 3 d 0.16356(15) 0.23421(13) 0.14679(11) 1. 0 d
Cl4 Cl1- 3 d 0.25604(14) 0.11341(18) -0.12183(11) 1. 0 d
O1 O2- 3 d -0.40516(51) 0.44971(51) 0.01590(43) 1. 0 d
O2 O2- 3 d -0.25115(73) 0.22163(66) 0.23263(46) 1. 0 d
O3 O2- 3 d -0.46463(58) 0.39332(52) 0.71865(45) 1. 0 d
O4 O2- 3 d -0.19862(43) 0.28281(44) 0.50350(39) 1. 0 d
O5 O2- 3 d 0.38568(43) -0.14255(42) 0.13958(32) 1. 0 d
O6 O2- 3 d 0.19071(51) -0.29121(57) -0.07330(36) 1. 0 d
O7 O2- 3 d -0.14399(42) 0.04696(44) 0.61376(32) 1. 0 d
O8 O2- 3 d 0.04737(52) 0.19012(45) 0.40919(37) 1. 0 d
H1 H1+ 3 d -0.322(25) 0.535(26) -0.029(20) 1. 0 d
H2 H1+ 3 d -0.439(25) 0.524(25) 0.033(19) 1. 0 d
H3 H1+ 3 d -0.236(25) 0.156(25) 0.224(19) 1. 0 d
H4 H1+ 3 d -0.318(25) 0.162(25) 0.271(21) 1. 0 d
H5 H1+ 3 d -0.543(25) 0.319(25) 0.751(20) 1. 0 d
H6 H1+ 3 d -0.491(26) 0.449(26) 0.732(18) 1. 0 d
H7 H1+ 3 d -0.098(25) 0.373(25) 0.463(20) 1. 0 d
H8 H1+ 3 d -0.187(27) 0.192(25) 0.526(19) 1. 0 d
H9 H1+ 3 d 0.312(25) -0.130(25) 0.167(21) 1. 0 d
H10 H1+ 3 d 0.410(26) -0.158(25) 0.20(2) 1. 0 d
H11 H1+ 3 d 0.239(28) -0.239(28) -0.116(19) 1. 0 d
H12 H1+ 3 d 0.090(28) -0.376(26) -0.102(19) 1. 0 d
H13 H1+ 3 d -0.212(25) -0.052(25) 0.645(19) 1. 0 d
H14 H1+ 3 d -0.104(24) 0.100(25) 0.696(20) 1. 0 d
H15 H1+ 3 d 0.115(25) 0.265(25) 0.407(20) 1. 0 d
H16 H1+ 3 d 0.033(26) 0.189(25) 0.355(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Ni2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1001211.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001211
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'TA W O5.5'
_chemical_formula_sum 'O5.5 Ta W'
_chemical_name_systematic 'TANTALUM TUNGSTEN OXIDE (1/1/5.5)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.4372(6)
_cell_length_b 10.4372(6)
_cell_length_c 10.4372(6)
_cell_volume 1137.0
_refine_ls_R_factor_all 0.0822
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001211
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.3089(4) 0.125 0.125 0.9167 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
W6+ 6.000
O2- -2.000
|
1001212.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001212
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'H TA W O6'
_chemical_formula_sum 'H O6 Ta W'
_chemical_name_systematic 'Hydrogen tantalum hexaoxotungstate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.4438(5)
_cell_length_b 10.4438(5)
_cell_length_c 10.4438(5)
_cell_volume 1139.1
_refine_ls_R_factor_all 0.0638
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001212
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.3096(3) 0.125 0.125 1. 0 d
H1 H1+ 48 f 0.406(3) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001213.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001213
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'H TA W O6'
_chemical_formula_sum 'H O6 Ta W'
_chemical_name_systematic 'Hydrogen tantalum hexaoxotungstate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.4443(6)
_cell_length_b 10.4443(6)
_cell_length_c 10.4443(6)
_cell_volume 1139.3
_refine_ls_R_factor_all 0.0642
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.3094(3) 0.125 0.125 1. 0 d
H1 H1+ 48 f 0.395(7) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001214.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001214
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'D TA W O6'
_chemical_formula_sum 'D O6 Ta W'
_chemical_name_systematic 'Deuterium tantalum hexaoxotungstate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.4425(6)
_cell_length_b 10.4425(6)
_cell_length_c 10.4425(6)
_cell_volume 1138.7
_refine_ls_R_factor_all 0.0813
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.3093(4) 0.125 0.125 1. 0 d
D1 D1+ 48 f 0.418(4) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
W6+ 6.000
O2- -2.000
D1+ 1.000
|
1001215.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001215.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001215
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'D.8 H.2 TA W O6'
_chemical_formula_sum 'D1.8 H0.2 O6 Ta W'
_chemical_name_systematic
;
Deuterium hydrogen tantalum hexaoxotungstate (.8/.2/1/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.4421(12)
_cell_length_b 10.4421(12)
_cell_length_c 10.4421(12)
_cell_volume 1138.6
_refine_ls_R_factor_all 0.0745
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H.2 D D.8 O6 Ta W'
_cod_database_code 1001215
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.3108(7) 0.125 0.125 1. 0 d
D1 D1+ 48 f 0.400(9) 0.125 0.125 0.1333 0 d
H1 H1+ 48 f 0.400(9) 0.125 0.125 0.0333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
W6+ 6.000
O2- -2.000
D1+ 1.000
H1+ 1.000
|
1001216.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001216
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'H2 TA2 O6'
_chemical_formula_sum 'H2 O6 Ta2'
_chemical_name_systematic 'Dihydrogen ditantalum oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6032(6)
_cell_length_b 10.6032(6)
_cell_length_c 10.6032(6)
_cell_volume 1192.1
_refine_ls_R_factor_all 0.0872
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
H1 H1+ 48 f 0.402(4) 0.125 0.125 0.3333 0 d
O1 O2- 48 f 0.3109(5) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
H1+ 1.000
O2- -2.000
|
1001217.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001217
loop_
_publ_author_name
'Groult, D'
Pannetier
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the defect pyrochlores Ta W O~5.5~, H Ta W
O~6~, H~2~ Ta~2~ O~6~, and H Ta W O~6~*H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 277
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(82)90147-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'D.4 H1.6 TA2 O6'
_chemical_formula_sum 'D1.4 H1.6 O6 Ta2'
_chemical_name_systematic
;
Deuterium hydrogen tantalum oxide (.4/1.6/2/6)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6106(6)
_cell_length_b 10.6106(6)
_cell_length_c 10.6106(6)
_cell_volume 1194.6
_refine_ls_R_factor_all 0.0851
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H1.6 D D.4 O6 Ta2'
_cod_database_code 1001217
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
D1 D1+ 48 f 0.391(8) 0.125 0.125 0.0667 0 d
H1 H1+ 48 f 0.391(8) 0.125 0.125 0.2667 0 d
O1 O2- 48 f 0.3107(5) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
D1+ 1.000
H1+ 1.000
O2- -2.000
|
1001218.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001218
loop_
_publ_author_name
'Benmoussa, A'
'Groult, D'
'Studer, F'
'Raveau, B'
_publ_section_title
;
Intergrowth of Hexagonal Tungsten Bronze and Perovskite-like
Structures: The Oxides A Cu~3~ M~7~ O~21~ (A = K, Rb, Cs, Tl; M = Nb,
Ta)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 221
_journal_page_last 226
_journal_paper_doi 10.1016/0022-4596(82)90205-5
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'Rb Cu3 Ta7 O21'
_chemical_formula_sum 'Cu3 O21 Rb Ta7'
_chemical_name_systematic 'Rubidium tricopper heptatantalum oxide'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 28.11(1)
_cell_length_b 7.503(4)
_cell_length_c 7.548(5)
_cell_volume 1591.9
_exptl_crystal_density_meas 7.86(5)
_refine_ls_R_factor_all 0.08
_cod_database_code 1001218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 a 0. 0. 0. 1. 0 d
Rb2 Rb1+ 2 d 0. 0. 0.5 1. 0 d
Cu1 Cu2+ 4 h 0.173(3) 0. 0.5 1. 0 d
Cu2 Cu2+ 4 h 0.321(7) 0. 0.5 0.5 0 d
Cu3 Cu2+ 4 g 0.318(8) 0. 0. 1. 0 d
Cu4 Cu2+ 4 g 0.183(4) 0. 0. 0.5 0 d
Ta1 Ta5+ 4 l 0. 0.5 0.244(7) 1. 0 d
Ta2 Ta5+ 16 r 0.1131(8) 0.2477(16) 0.255(3) 1. 0 d
Ta3 Ta5+ 8 m 0.25 0.25 0.252(5) 1. 0 d
O1 O2- 8 o 0.088(4) 0. 0.248(13) 1. 0 d
O2 O2- 8 o 0.274(4) 0. 0.220(15) 1. 0 d
O3 O2- 8 o 0.366(4) 0. 0.202(15) 1. 0 d
O4 O2- 16 r 0.179(3) 0.164(5) 0.280(25) 1. 0 d
O5 O2- 16 r 0.046(2) 0.304(8) 0.280(27) 1. 0 d
O6 O2- 8 q 0.124(5) 0.322(12) 0.5 1. 0 d
O7 O2- 8 p 0.128(5) 0.187(13) 0. 1. 0 d
O8 O2- 8 q 0.236(9) 0.323(20) 0.5 0.5 0 d
O9 O2- 8 p 0.238(9) 0.186(16) 0. 0.5 0 d
O10 O2- 2 e 0.5 0. 0.5 1. 0 d
O11 O2- 2 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Cu2+ 2.000
Ta5+ 5.000
O2- -2.000
|
1001219.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001219
loop_
_publ_author_name
'Choisnet, J'
'Hervieu, M'
'Raveau, B'
'Tarte, P'
_publ_section_title
;
Two Polymorphous Lithium Stannoferrites Li Fe Sn O~4~: A Ramsdellite-
Type and a Hexagonal Close-Packed Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 344
_journal_page_last 351
_journal_paper_doi 10.1016/0022-4596(81)90401-1
_journal_volume 40
_journal_year 1981
_chemical_formula_structural 'Li Fe Sn O4'
_chemical_formula_sum 'Fe Li O4 Sn'
_chemical_name_systematic
;
Lithium iron(III) tin(IV) oxide - high-temperature phase
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.066(1)
_cell_length_b 5.066(1)
_cell_length_c 9.874(2)
_cell_volume 153.4
_exptl_crystal_density_meas 5.32
_refine_ls_R_factor_all 0.055
_cod_database_code 1001219
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 c 0.25 0.86(1) 0.44(1) 0.25 0 d
Li2 Li1+ 4 c 0.25 0.97(1) 0.57(1) 0.25 0 d
Fe1 Fe3+ 4 c 0.25 0.981(2) 0.1418(4) 0.5 0 d
Sn1 Sn4+ 4 c 0.25 0.981(2) 0.1418(4) 0.5 0 d
O1 O2- 4 c 0.25 0.687(4) 0.284(2) 1. 0 d
O2 O2- 4 c 0.25 0.212(2) -0.040(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1001220.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001220
loop_
_publ_author_name
'Choisnet, J'
'Hervieu, M'
'Raveau, B'
'Tarte, P'
_publ_section_title
;
Two Polymorphous Lithium Stannoferrites Li Fe Sn O~4~: A Ramsdellite-
Type and a Hexagonal Close-Packed Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 344
_journal_page_last 351
_journal_paper_doi 10.1016/0022-4596(81)90401-1
_journal_volume 40
_journal_year 1981
_chemical_formula_structural 'Li Fe Sn O4'
_chemical_formula_sum 'Fe Li O4 Sn'
_chemical_name_systematic
;
Lithium iron(III) tin(IV) oxide - low-temperature phase
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 6.012(1)
_cell_length_b 6.012(1)
_cell_length_c 9.776(2)
_cell_volume 306.0
_exptl_crystal_density_meas 5.29
_refine_ls_R_factor_all 0.059
_cod_database_code 1001220
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn4+ 2 b 0.3333 0.6667 0.497(1) 1. 0 d
Li1 Li1+ 6 c 0.167(1) -0.167(1) 0.214(2) 0.146 0 d
Fe1 Fe3+ 6 c 0.167(1) -0.167(1) 0.214(2) 0.52 0 d
Sn2 Sn4+ 6 c 0.167(1) -0.167(1) 0.214(2) 0.333 0 d
Li2 Li1+ 2 b 0.3333 0.6667 -0.082(6) 0.56 0 d
Fe2 Fe3+ 2 b 0.3333 0.6667 -0.082(6) 0.44 0 d
Li3 Li1+ 2 a 0. 0. 0.51(1) 1. 0 d
O1 O2- 2 a 0. 0. 0.325(5) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.107(3) 1. 0 d
O3 O2- 6 c 0.481(2) -0.481(2) 0.342(3) 1. 0 d
O4 O2- 6 c 0.160(6) -0.160(6) 0.612(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Li1+ 1.000
Fe3+ 3.000
O2- -2.000
|
1001221.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-03-25 15:00:51 +0200 (Wed, 25 Mar 2015) $
#$Revision: 134369 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001221
loop_
_publ_author_name
'Michel, C.'
'Raveau, B.'
_publ_section_title
;
Les oxydes A~2~ Ba Cu O~5~ (A = Y,Sm,Eu,Gd,Dy,Ho,Er,Yb)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 73
_journal_page_last 80
_journal_paper_doi 10.1016/0022-4596(82)90216-X
_journal_volume 43
_journal_issue 1
_journal_year 1982
_chemical_formula_structural 'Y2 BA CU O5'
_chemical_formula_sum 'Ba Cu O5 Y2'
_chemical_name_systematic 'DIYTTRIUM BARIUM COPPER OXIDE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.132(2)
_cell_length_b 12.181(2)
_cell_length_c 5.658(2)
_cell_volume 491.5
_exptl_crystal_density_meas 6.22
_refine_ls_R_factor_all 0.069
_cod_database_code 1001221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 4 c 0.121(1) 0.2891(5) 0.25 1. 0 d
Y2 Y3+ 4 c 0.3958(9) 0.0749(6) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0.9293(6) 0.9055(4) 0.25 1. 0 d
Cu1 Cu2+ 4 c 0.718(1) 0.6560(8) 0.25 1. 0 d
O1 O2- 8 d 0.159(3) 0.444(2) -0.014(3) 1. 0 d
O2 O2- 8 d 0.372(5) 0.234(2) 0.467(3) 1. 0 d
O3 O2- 4 c 0.082(4) 0.090(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001222.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001222
loop_
_publ_author_name
'Mechel, C'
'Raveau, B'
_publ_section_title
;
Les oxydes A~2~ Ba Cu O~5~ (A = Y,Sm,Eu,Gd,Dy,Ho,Er,Yb)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 73
_journal_page_last 80
_journal_paper_doi 10.1016/0022-4596(82)90216-X
_journal_volume 43
_journal_year 1982
_chemical_formula_structural 'GD2 BA CU O5'
_chemical_formula_sum 'Ba Cu Gd2 O5'
_chemical_name_systematic 'DIGADOLINIUM BARIUM COPPER OXIDE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.226(2)
_cell_length_b 12.321(2)
_cell_length_c 5.724(2)
_cell_volume 509.6
_exptl_crystal_density_meas 7.75
_refine_ls_R_factor_all 0.072
_cod_database_code 1001222
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 4 c 0.118(1) 0.2917(5) 0.25 1. 0 d
Gd2 Gd3+ 4 c 0.3959(9) 0.0726(6) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0.9284(7) 0.9069(5) 0.25 1. 0 d
Cu1 Cu2+ 4 c 0.731(1) 0.660(1) 0.25 1. 0 d
O1 O2- 8 d 0.173(5) 0.447(3) -0.023(3) 1. 0 d
O2 O2- 8 d 0.399(6) 0.229(2) 0.462(3) 1. 0 d
O3 O2- 4 c 0.088(5) 0.083(5) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001223.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001223
loop_
_publ_author_name
'Desgardin, G'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Contribution a l'etude structurale du compose Pb~2-x~ (Ti,Ta)~2~ O~7-x~
de type pyrochlore
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 139
_journal_page_last 143
_journal_volume 8
_journal_year 1971
_chemical_formula_structural 'Pb1.2 Ti0.4 Ta1.6 O6'
_chemical_formula_sum 'O6 Pb1.2 Ta1.6 Ti0.4'
_chemical_name_systematic
;
Lead titanium tantalum oxide (1.2/0.4/1.6/6)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.54
_cell_length_b 10.54
_cell_length_c 10.54
_cell_volume 1170.9
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'O6 Pb1.2 Ta1.6 Ti.4'
_cod_database_code 1001223
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 16 c 0. 0. 0. 0.6 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 0.2 0 d
Ta1 Ta5+ 16 d 0.5 0.5 0.5 0.8 0 d
O1 O2- 48 f 0.428 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Ti4+ 4.000
Ta5+ 5.000
O2- -2.000
|
1001224.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001224
loop_
_publ_author_name
'Jorgensen, J D'
'Srinivasa, S R'
'Labbe, J C'
'Roult, G'
_publ_section_title
;
Time-of-flight neutron diffraction study of germanium nitride oxide,
Ge~2~ N~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 141
_journal_page_last 142
_journal_paper_doi 10.1107/S0567740879002752
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Ge2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'Digermanium dinitride oxide'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.312(1)
_cell_length_b 5.755(1)
_cell_length_c 5.105(1)
_cell_volume 273.6
_refine_ls_R_factor_all 0.039
_cod_database_code 1001224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.173(1) 0.149(2) 0.321(2) 1. 0 d
N1 N3- 8 b 0.205(1) 0.136(1) 0.666(2) 1. 0 d
O1 O2- 4 a 0. 0.246(2) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001225.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001225
loop_
_publ_author_name
'Giroult, J P'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
Bronzes with a tunnel structure Rb~x~ P~8~ W~8n~ O~(24n+16)~. III.
Rb~x~ P~8~ W~28~ O~100~: A member corresponding to a non-integral n
value n=~3.5~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2342
_journal_page_last 2347
_journal_paper_doi 10.1107/S0567740882008759
_journal_volume 38
_journal_year 1982
_chemical_formula_analytical 'RB1.74 P8 W28 O100'
_chemical_formula_structural 'RB.87 P4 W14 O50'
_chemical_formula_sum 'O50 P4 Rb0.87 W14'
_chemical_name_systematic
;
RUBIDIUM PHOSPHORUS TUNGSTEN OXIDE (1.74/8/28/100)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 113.42(2)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 15.723(4)
_cell_length_b 3.764(3)
_cell_length_c 17.118(4)
_cell_volume 929.6
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'O50 P4 Rb.87 W14'
_cod_database_code 1001225
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb0 2 a 0. 0. 0. 0.44(2) 0 d
W1 W0 4 g 0.27014(4) 0.5094(2) 0.06191(4) 1. 0 d
W2 W0 4 g 0.15670(5) 0.4596(2) 0.22047(5) 1. 0 d
W3 W0 4 g 0.38745(6) 0.5026(3) 0.40637(6) 1. 0 d
W4 W0 2 f 0.5 0.4910(4) 0.25 1. 0 d
P1 P0 4 g 0.078(1) 0.403(3) 0.3795(11) 0.5 0 d
P2 P0 4 g 0.087(1) 0.596(3) 0.3765(12) 0.5 0 d
O1 O0 4 g 0.254(1) 0. 0.0630(8) 1. 0 d
O2 O0 4 g 0.119(2) 0. 0.2200(18) 0.5 0 d
O3 O0 4 g 0.168(3) 0. 0.2161(28) 0.5 0 d
O4 O0 4 g 0.391(1) 0. 0.4088(9) 1. 0 d
O5 O0 4 g 0.487(3) 0. 0.2426(31) 0.5 0 d
O6 O0 4 g 0.101(2) 0.013(12) 0.3772(20) 0.5 0 d
O7 O0 4 g 0.499(3) 0.577(5) 0. 0.5 0 d
O8 O0 4 g 0.021(1) 0.531(7) 0.1330(12) 1. 0 d
O9 O0 4 g 0.195(1) 0.543(7) 0.1363(12) 1. 0 d
O10 O0 4 g 0.375(1) 0.502(8) 0.157(1) 1. 0 d
O11 O0 4 g 0.445(1) 0.481(7) 0.3309(14) 1. 0 d
O12 O0 4 g 0.266(1) 0.497(10) 0.3075(11) 1. 0 d
O13 O0 4 g 0.093(3) 0.563(10) 0.3038(22) 0.5 0 d
O14 O0 4 g 0.099(3) 0.427(11) 0.3092(29) 0.5 0 d
O15 O0 4 g 0.142(2) 0.423(6) 0.4684(14) 0.5 0 d
O16 O0 4 g 0.140(3) 0.568(12) 0.4592(28) 0.5 0 d
O17 O0 4 g 0.318(1) 0.464(8) 0.4835(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb0 0.000
W0 0.000
P0 0.000
O0 0.000
|
1001226.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001226
loop_
_publ_author_name
'Cousson, A'
'Abazli, H'
'Pages, M'
'Gasperin, M'
_publ_section_title 'Structure de Na Fe Np~3~ F~15~'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2668
_journal_page_last 2670
_journal_paper_doi 10.1107/S0567740882009546
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'NA FE NP3 F15'
_chemical_formula_sum 'F15 Fe Na Np3'
_chemical_name_systematic 'SODIUM IRON TRINEPTUNIUM(IV) FLUORIDE'
_space_group_IT_number 165
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 9.802
_cell_length_b 9.802
_cell_length_c 13.004
_cell_volume 1082.0
_refine_ls_R_factor_all 0.042
_cod_database_code 1001226
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Np1 Np4+ 12 g 0.39964(4) 0.07624(3) 0.10161(3) 1. 0 d
F1 F1- 12 g 0.1194(6) 0.3120(7) 0.0192(4) 1. 0 d
F2 F1- 12 g 0.4143(6) 0.5330(7) 0.0524(3) 1. 0 d
F3 F1- 12 g 0.6593(6) 0.1691(8) 0.1366(5) 1. 0 d
F4 F1- 12 g 0.1931(7) 0.0853(8) 0.1591(4) 1. 0 d
F5 F1- 12 g 0.1313(7) 0.4425(8) 0.2169(4) 1. 0 d
Fe1 Fe2+ 2 a 0. 0. 0.25 1. 0 d
Na1 Na1+ 2 b 0. 0. 0. 1. 0 d
Na2 Na1+ 4 d 0.3333 0.6667 0.1534(2) 0.5 0 d
Fe2 Fe2+ 4 d 0.3333 0.6667 0.1534(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
F1- -1.000
Fe2+ 2.000
Na1+ 1.000
|
1001227.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001227
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 289
_journal_paper_doi 10.1016/0022-4596(82)90375-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'LI2 CR2 AL SB O8'
_chemical_formula_sum 'Al Cr2 Li2 O8 Sb'
_chemical_name_systematic
;
DILITHIUM DICHROMIUM ALUMINIUM ANTIMONY(V) OXIDE
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.796(2)
_cell_length_b 5.796(2)
_cell_length_c 9.466(5)
_cell_volume 275.4
_refine_ls_R_factor_all 0.039
_cod_database_code 1001227
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 b 0.3333 0.6667 -0.116(10) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.512(16) 1. 0 d
Cr1 Cr3+ 6 c 0.1724(8) -0.1724(8) 0.2151(8) 0.6667 0 d
Al1 Al3+ 6 c 0.1724(8) -0.1724(8) 0.2151(8) 0.3333 0 d
Sb1 Sb5+ 2 b 0.3333 0.6667 0.4910(2) 1. 0 d
O1 O2- 2 a 0. 0. 0.302(5) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.090(4) 1. 0 d
O3 O2- 6 c 0.482(1) -0.482(1) 0.346(4) 1. 0 d
O4 O2- 6 c 0.165(3) -0.165(3) 0.596(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cr3+ 3.000
Al3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1001228.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001228
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 289
_journal_paper_doi 10.1016/0022-4596(82)90375-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'LI2 CR AL2 SB O8'
_chemical_formula_sum 'Al2 Cr Li2 O8 Sb'
_chemical_name_systematic
;
DILITHIUM CHROMIUM DIALUMINIUM ANTIMONY(V) OXIDE
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.703(2)
_cell_length_b 5.703(2)
_cell_length_c 9.392(5)
_cell_volume 264.5
_refine_ls_R_factor_all 0.043
_cod_database_code 1001228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 b 0.3333 0.6667 -0.076(14) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.555(13) 1. 0 d
Cr1 Cr3+ 6 c 0.1660(4) -0.1660(4) 0.2503(9) 0.3333 0 d
Al1 Al3+ 6 c 0.1660(4) -0.1660(4) 0.2503(9) 0.6667 0 d
Sb1 Sb5+ 2 b 0.3333 0.6667 0.5202(1) 1. 0 d
O1 O2- 2 a 0. 0. 0.338(3) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.165(3) 1. 0 d
O3 O2- 6 c 0.490(1) -0.490(1) 0.389(3) 1. 0 d
O4 O2- 6 c 0.171(1) -0.171(1) 0.652(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cr3+ 3.000
Al3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1001229.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001229
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 289
_journal_paper_doi 10.1016/0022-4596(82)90375-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'LI2 CR2 FE SB O8'
_chemical_formula_sum 'Cr2 Fe Li2 O8 Sb'
_chemical_name_systematic
;
DILITHIUM DICHROMIUM IRON(III) ANTIMONY(V) OXIDE
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.867(2)
_cell_length_b 5.867(2)
_cell_length_c 9.542(5)
_cell_volume 284.4
_refine_ls_R_factor_all 0.052
_cod_database_code 1001229
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 b 0.3333 0.6667 -0.097(6) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.523(12) 1. 0 d
Cr1 Cr3+ 6 c 0.1710(4) -0.1710(4) 0.2118(6) 0.6667 0 d
Fe1 Fe3+ 6 c 0.1710(4) -0.1710(4) 0.2118(6) 0.3333 0 d
Sb1 Sb5+ 2 b 0.3333 0.6667 0.4914(2) 1. 0 d
O1 O2- 2 a 0. 0. 0.310(3) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.101(4) 1. 0 d
O3 O2- 6 c 0.475(1) -0.475(1) 0.365(4) 1. 0 d
O4 O2- 6 c 0.171(2) -0.171(2) 0.598(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cr3+ 3.000
Fe3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1001230.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001230
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 289
_journal_paper_doi 10.1016/0022-4596(82)90375-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'LI2 FE3 SB O8'
_chemical_formula_sum 'Fe3 Li2 O8 Sb'
_chemical_name_systematic 'DILITHIUM TRIIRON(III) ANTIMONY(V) OXIDE'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.923(2)
_cell_length_b 5.923(2)
_cell_length_c 9.641(5)
_cell_volume 292.9
_refine_ls_R_factor_all 0.091
_cod_database_code 1001230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 b 0.3333 0.6667 -0.072(20) 0.55 0 d
Fe1 Fe3+ 2 b 0.3333 0.6667 -0.072(20) 0.45 0 d
Li2 Li1+ 2 a 0. 0. 0.510(4) 0.67 0 d
Fe2 Fe3+ 2 a 0. 0. 0.510(4) 0.33 0 d
Li3 Li1+ 6 c 0.1697(2) -0.1697(2) 0.204(1) 0.26 0 d
Fe3 Fe3+ 6 c 0.1697(2) -0.1697(2) 0.204(1) 0.63 0 d
Sb1 Sb5+ 6 c 0.1697(2) -0.1697(2) 0.204(1) 0.11 0 d
Sb2 Sb5+ 2 b 0.3333 0.6667 0.4802(9) 0.67 0 d
Fe4 Fe3+ 2 b 0.3333 0.6667 0.4802(9) 0.33 0 d
O1 O2- 2 a 0. 0. 0.304(4) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.114(2) 1. 0 d
O3 O2- 6 c 0.481(1) -0.481(1) 0.344(4) 1. 0 d
O4 O2- 6 c 0.180(4) -0.180(4) 0.581(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1001231.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001231
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 289
_journal_paper_doi 10.1016/0022-4596(82)90375-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'LI2 CR2 FE SB O8'
_chemical_formula_sum 'Cr2 Fe Li2 O8 Sb'
_chemical_name_systematic
;
DILITHIUM DICHROMIUM IRON(III) ANTIMONY(V) OXIDE
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.398(4)
_cell_length_b 8.398(4)
_cell_length_c 8.398(4)
_cell_volume 592.3
_refine_ls_R_factor_all 0.066
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0. 0. 0. 0.3333 0 d
Cr1 Cr3+ 8 a 0. 0. 0. 0.3333 0 d
Fe1 Fe3+ 8 a 0. 0. 0. 0.1667 0 d
Sb1 Sb5+ 8 a 0. 0. 0. 0.1667 0 d
Li2 Li1+ 16 d 0.625 0.625 0.625 0.3333 0 d
Cr2 Cr3+ 16 d 0.625 0.625 0.625 0.3333 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 0.1667 0 d
Sb2 Sb5+ 16 d 0.625 0.625 0.625 0.1667 0 d
O1 O2- 32 e 0.384(1) 0.384(1) 0.384(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cr3+ 3.000
Fe3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1001232.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001232
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 289
_journal_paper_doi 10.1016/0022-4596(82)90375-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'LI2 FE3 SB O8'
_chemical_formula_sum 'Fe3 Li2 O8 Sb'
_chemical_name_systematic 'DILITHIUM TRIIRON(III) ANTIMONY(V) OXIDE'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.425(4)
_cell_length_b 8.425(4)
_cell_length_c 8.425(4)
_cell_volume 598.0
_refine_ls_R_factor_all 0.066
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001232
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0. 0. 0. 0.3333 0 d
Fe1 Fe3+ 8 a 0. 0. 0. 0.5 0 d
Sb1 Sb5+ 8 a 0. 0. 0. 0.1667 0 d
Li2 Li1+ 16 d 0.625 0.625 0.625 0.3333 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 0.5 0 d
Sb2 Sb5+ 16 d 0.625 0.625 0.625 0.1667 0 d
O1 O2- 32 e 0.382(1) 0.382(1) 0.382(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1001233.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001233
loop_
_publ_author_name
'Giroult, J P'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
K~x~ P~2~ W~2~ O~16~: A Bronze with a Tunnel Structure Built up from P
O~4~ Tetrahedra and W O~6~ Octahedra
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 407
_journal_page_last 414
_journal_paper_doi 10.1016/0022-4596(82)90389-9
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'K.4 P2 W4 O16'
_chemical_formula_sum 'K0.4 O16 P2 W4'
_chemical_name_systematic
;
Potassium phosphorus tungsten oxide (.4/2/4/16)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 100.546(7)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.6702(5)
_cell_length_b 5.3228(8)
_cell_length_c 8.9091(8)
_cell_volume 311.0
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'K.4 O16 P2 W4'
_cod_database_code 1001233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 e 0.138(2) 0.25 -0.0001(12) 0.21(2) 0 d
P1 P5+ 2 e 0.7113(3) 0.25 0.1296(2) 1. 0 d
W1 W5+ 2 e 0.13897(4) 0.25 0.41163(3) 1. 0 d
W2 W5+ 2 e 0.56375(4) 0.25 0.74928(3) 1. 0 d
O1 O2- 4 f 0.2827(7) -0.0026(9) 0.3119(5) 1. 0 d
O2 O2- 2 e 0.3643(9) 0.25 0.5764(7) 1. 0 d
O3 O2- 2 c 0. 0. 0.5 1. 0 d
O4 O2- 2 e -0.072(1) 0.25 0.2223(8) 1. 0 d
O5 O2- 2 e 0.7344(9) 0.25 0.9608(7) 1. 0 d
O6 O2- 4 f 0.3982(8) -0.013(1) 0.8368(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
W5+ 5.400
O2- -2.000
|
1001234.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001234
loop_
_publ_author_name
'Benmoussa, A'
'Labbe, P'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Mixed Valence Tungsten Oxides with a Tunnel Structure, P~4~ W~4n~
O~12n+8~: A Nonintegral Member P~4~ W~10~ O~38~ (n=2.5)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 318
_journal_page_last 325
_journal_paper_doi 10.1016/0022-4596(82)90379-6
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'P4 W10 O38'
_chemical_formula_sum 'O38 P4 W10'
_chemical_name_systematic 'Phosphorus tungsten oxide (4/10/38)'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 96.18(4)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.5656(25)
_cell_length_b 5.2850(15)
_cell_length_c 20.573(15)
_cell_volume 709.7
_refine_ls_R_factor_all 0.074
_cod_database_code 1001234
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 a 0.5392(2) 0.25 0.10908(6) 1. 0 d
W2 W6+ 2 a 0.4714(2) 0.2585(9) 0.38890(6) 1. 0 d
W3 W6+ 2 a 0.1785(2) 0.2575(9) 0.53569(7) 1. 0 d
W4 W6+ 2 a 0.8898(2) 0.2587(9) 0.68304(5) 1. 0 d
W5 W6+ 2 a 0.1496(2) 0.2471(9) 0.96227(6) 1. 0 d
P1 P5+ 2 a 0.7874(13) 0.2596(34) 0.2641(4) 1. 0 d
P2 P5+ 2 a 0.7468(12) 0.2300(22) 0.8402(3) 1. 0 d
O1 O2- 2 a 0.3552(46) 0.2311(78) 0.0349(14) 1. 0 d
O2 O2- 2 a 0.7008(42) 0.2347(94) 0.1948(14) 1. 0 d
O3 O2- 2 a 0.6067(52) 0.2413(199) 0.3080(16) 1. 0 d
O4 O2- 2 a 0.3175(51) 0.2302(69) 0.4605(16) 1. 0 d
O5 O2- 2 a 0.6850(64) 0.5154(74) 0.0854(21) 1. 0 d
O6 O2- 2 a 0.7092(51) 0.0214(58) 0.0754(17) 1. 0 d
O7 O2- 2 a 0.3580(57) 0.4722(70) 0.1547(18) 1. 0 d
O8 O2- 2 a 0.3839(75) 0.9578(95) 0.1404(24) 1. 0 d
O9 O2- 2 a 0.9355(81) 0.0437(99) 0.2805(25) 1. 0 d
O10 O2- 2 a 0.9066(95) 0.5097(107) 0.2728(29) 1. 0 d
O11 O2- 2 a 0.6254(70) 0.5303(91) 0.4208(21) 1. 0 d
O12 O2- 2 a 0.6665(71) 0.0403(89) 0.4278(21) 1. 0 d
O13 O2- 2 a 0.3123(80) -0.0184(81) 0.3523(23) 1. 0 d
O14 O2- 2 a 0.2600(63) 0.4809(67) 0.3420(18) 1. 0 d
O15 O2- 2 a 0.9812(52) 0.4664(66) 0.4948(16) 1. 0 d
O16 O2- 2 a 0.9565(71) 0.2383(329) 0.8802(21) 1. 0 d
O17 O2- 2 a 0.7794(44) 0.2702(64) 0.7695(13) 1. 0 d
O18 O2- 2 a 0.0332(52) 0.2546(107) 0.6131(16) 1. 0 d
O19 O2- 2 a -0.0067(94) 0.4641(86) 0.0041(27) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.600
P5+ 5.000
O2- -2.000
|
1001235.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001235
loop_
_publ_author_name
'Groult, D'
'Raveau, B'
_publ_section_title
;
K Ti~6~ Nb~5~ O~25~: A member of a series of chemically twinned Rutile
oxides (A M~3~ O~9~)(M~2~ O~4~)~n~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 141
_journal_page_last 146
_journal_paper_doi 10.1016/0025-5408(83)90074-0
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'K Ti6 Nb5 O25'
_chemical_formula_sum 'K Nb5 O25 Ti6'
_chemical_name_systematic 'Potassium hexatitanium pentaniobium oxide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.611(4)
_cell_length_b 8.880(8)
_cell_length_c 30.154(18)
_cell_volume 1770.2
_exptl_crystal_density_meas 4.47(2)
_refine_ls_R_factor_all 0.072
_cod_database_code 1001235
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0. 0.797(3) 0.25 1. 0 d
Nb1 Nb5+ 4 b 0. 0.5 0. 0.5 0 d
Ti1 Ti4+ 4 b 0. 0.5 0. 0.5 0 d
Nb2 Nb5+ 8 f 0. 0.686(2) 0.1093(5) 0.3 0 d
Ti2 Ti4+ 8 f 0. 0.686(2) 0.1093(5) 0.7 0 d
Nb3 Nb5+ 8 f 0. 0.895(2) 0.0359(4) 0.475 0 d
Ti3 Ti4+ 8 f 0. 0.895(2) 0.0359(4) 0.525 0 d
Nb4 Nb5+ 8 f 0. 0.419(2) 0.1863(4) 0.6 0 d
Ti4 Ti4+ 8 f 0. 0.419(2) 0.1863(4) 0.4 0 d
Nb5 Nb5+ 8 f 0. 0.288(2) 0.0808(5) 0.275 0 d
Ti5 Ti4+ 8 f 0. 0.288(2) 0.0808(5) 0.725 0 d
Nb6 Nb5+ 8 f 0. 0.0387(14) 0.1480(6) 0.6 0 d
Ti6 Ti4+ 8 f 0. 0.0387(14) 0.1480(6) 0.4 0 d
O1 O2- 4 c 0. 0.423(7) 0.25 1. 0 d
O2 O2- 8 f 0. 0.209(5) 0.1878(12) 1. 0 d
O3 O2- 8 f 0. 0.436(5) 0.1190(11) 1. 0 d
O4 O2- 8 f 0. 0.664(4) 0.1755(10) 1. 0 d
O5 O2- 8 f 0. 0.910(5) 0.103(2) 1. 0 d
O6 O2- 8 f 0. 0.691(5) 0.0372(10) 1. 0 d
O7 O2- 8 f 0. 0.110(5) 0.0266(11) 1. 0 d
O8 O2- 16 h 0.311(5) 0.413(4) 0.1747(8) 1. 0 d
O9 O2- 16 h 0.310(4) 0.683(4) 0.1135(10) 1. 0 d
O10 O2- 16 h 0.305(4) 0.878(7) 0.0370(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001236.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001236
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
'Raveau, B'
_publ_section_title
;
K~4~ Mo~8~ P~12~ O~52~, A Tunnel Structure Characterized by an Unusual
Valence of Molybdenum
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 147
_journal_page_last 153
_journal_paper_doi 10.1016/0022-4596(83)90069-5
_journal_volume 48
_journal_year 1983
_chemical_formula_structural 'K4 Mo8 P12 O52'
_chemical_formula_sum 'K4 Mo8 O52 P12'
_chemical_name_systematic
;
Tetrapotassium 52-oxo-octamolybdo(V)dodecaphosphate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 126.42(1)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.7433(16)
_cell_length_b 14.0839(9)
_cell_length_c 8.8519(7)
_cell_volume 1077.8
_refine_ls_R_factor_all 0.026
_cod_database_code 1001236
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 8 f 0.24451(1) 0.08184(1) 0.17016(2) 1. 0 d
K1 K1+ 4 d 0.25 0.25 0.5 1. 0 d
P1 P5+ 8 f 0.44330(4) 0.20465(3) 0.06075(5) 1. 0 d
P2 P5+ 4 e 0. 0.01061(4) 0.25 1. 0 d
O1 O2- 8 f 0.13420(13) 0.07401(9) 0.29269(16) 1. 0 d
O2 O2- 8 f 0.41202(12) 0.15738(10) 0.40193(16) 1. 0 d
O3 O2- 8 f 0.32876(15) 0.13034(10) 0.03349(18) 1. 0 d
O4 O2- 8 f 0.12483(16) 0.22548(9) 0.09672(17) 1. 0 d
O5 O2- 8 f 0.05233(13) 0.05186(8) -0.08101(15) 1. 0 d
O6 O2- 8 f 0.32703(21) -0.02462(12) 0.22922(25) 1. 0 d
O7 O2- 4 e 0.5 0.26041(12) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001237.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001237
loop_
_publ_author_name
'Giroult, J P'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
Rb~x~ P~8~ W~32~ O~112~: A Tunnel Structure Built up from Re O~3~-Type
Blocks and P~2~ O~7~ Groups
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2570
_journal_page_last 2575
_journal_paper_doi 10.1107/S0567740880009466
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Rb.8 P4 W16 O56'
_chemical_formula_sum 'O56 P4 Rb0.8 W16'
_chemical_name_systematic
;
Rubidium phosphorus tungsten oxide (.8/4/16/56)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 93.89(2)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 16.194(3)
_cell_length_b 3.7719(4)
_cell_length_c 17.095(4)
_cell_volume 1041.8
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'O56 P4 Rb.8 W16'
_cod_database_code 1001237
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 d 0.5 0. 0.5 0.4 0 d
P1 P5+ 4 g 0.4316(4) 0.4062(15) 0.1456(3) 0.5 0 d
P2 P5+ 4 g 0.4317(4) 0.5936(16) 0.1450(4) 0.5 0 d
W1 W6+ 4 g 0.15094(3) 0.48884(15) 0.21246(3) 1. 0 d
W2 W6+ 4 g 0.35917(3) 0.53926(15) 0.32722(2) 1. 0 d
W3 W6+ 4 g 0.25863(3) 0.47253(18) 0.52189(2) 1. 0 d
W4 W6+ 4 g 0.05192(3) 0.50512(11) 0.40526(3) 1. 0 d
O1 O2- 2 c 0. 0.5 0. 1. 0 d
O2 O2- 4 g 0.2141(17) 0.4784(85) 0.1143(16) 0.5 0 d
O3 O2- 4 g 0.2134(22) 0.5144(97) 0.1152(20) 0.5 0 d
O4 O2- 4 g 0.1635(6) 0.4991(34) 0.4613(6) 1. 0 d
O5 O2- 4 g 0.0532(7) 0.4885(39) 0.1522(7) 1. 0 d
O6 O2- 4 g 0.1033(6) 0.4959(29) 0.3060(6) 1. 0 d
O7 O2- 4 g 0.3273(11) 0.4602(63) 0.4248(9) 0.5 0 d
O8 O2- 4 g 0.3215(14) 0.5537(79) 0.4221(12) 0.5 0 d
O9 O2- 4 g 0.3769(14) 0.4535(79) 0.0766(13) 0.5 0 d
O10 O2- 4 g 0.3766(88) 0.05472(88) 0.0778(15) 0.5 0 d
O11 O2- 4 g 0.2613(16) 0.4521(86) 0.2741(14) 0.5 0 d
O12 O2- 4 g 0.2636(13) 0.5442(76) 0.2714(12) 0.5 0 d
O13 O2- 4 g 0.4117(15) 0.4418(77) 0.2228(14) 0.5 0 d
O14 O2- 4 g 0.4156(13) 0.5724(61) 0.2235(11) 0.5 0 d
O15 O2- 4 g 0.4787(15) 0.4379(84) 0.3743(14) 0.5 0 d
O16 O2- 4 g 0.4806(12) 0.5449(69) 0.3730(11) 0.5 0 d
O17 O2- 4 g 0.2625(1) 0.0037(53) 0.0217(9) 0.5 0 d
O18 O2- 4 g 0.2839(14) 0.0065(60) 0.0123(11) 0.5 0 d
O19 O2- 4 g 0.1706(13) -0.0041(57) 0.2065(11) 0.5 0 d
O20 O2- 4 g 0.1483(13) -0.0004(52) 0.2114(10) 0.5 0 d
O21 O2- 4 g 0.3845(13) 0.0139(62) 0.3179(11) 0.5 0 d
O22 O2- 4 g 0.3571(15) 0.0102(76) 0.3311(14) 0.5 0 d
O23 O2- 4 g 0.0557(7) 0.0008(31) 0.4044(7) 1. 0 d
O24 O2- 4 g 0.4112(13) 0.0042(66) 0.1537(13) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
P5+ 5.000
W6+ 5.700
O2- -2.000
|
1001238.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001238
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-alpha'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 7.7523(2)
_cell_length_b 7.7523(2)
_cell_length_c 5.6198(2)
_cell_volume 292.5
_cod_database_code 1001238
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 a 0. 0. 0.5 1. 0 d
N2 N3- 2 b 0.3333 0.6667 0.6351 1. 0 d
N3 N3- 6 c 0.6533 0.6109 0.4592 1. 0 d
N4 N3- 6 c 0.3169 0.3198 0.7288 1. 0 d
Si1 Si4+ 6 c 0.0821 0.5089 0.6828 1. 0 d
Si2 Si4+ 6 c 0.2563 0.1712 0.4726 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001239.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001239
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-alpha'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 7.7660(2)
_cell_length_b 7.7660(2)
_cell_length_c 5.6297(3)
_cell_volume 294.0
_cod_database_code 1001239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 a 0. 0. 0.5 1. 0 d
N2 N3- 2 b 0.3333 0.6667 0.63 1. 0 d
N3 N3- 6 c 0.653 0.6115 0.4525 1. 0 d
N4 N3- 6 c 0.316 0.3191 0.7205 1. 0 d
Si1 Si4+ 6 c 0.0781 0.5071 0.6764 1. 0 d
Si2 Si4+ 6 c 0.253 0.1679 0.46 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001240.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001240
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-alpha'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 7.7696(2)
_cell_length_b 7.7696(2)
_cell_length_c 5.6318(3)
_cell_volume 294.4
_cod_database_code 1001240
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 a 0. 0. 0.5 1. 0 d
N2 N3- 2 b 0.3333 0.6667 0.6402 1. 0 d
N3 N3- 6 c 0.657 0.6128 0.4648 1. 0 d
N4 N3- 6 c 0.3128 0.3159 0.7356 1. 0 d
Si1 Si4+ 6 c 0.0805 0.5093 0.6914 1. 0 d
Si2 Si4+ 6 c 0.2535 0.1693 0.4709 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001241.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001241
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-alpha'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 7.7809(3)
_cell_length_b 7.7809(3)
_cell_length_c 5.6407(4)
_cell_volume 295.7
_cod_database_code 1001241
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 a 0. 0. 0.5 1. 0 d
N2 N3- 2 b 0.3333 0.6667 0.6368 1. 0 d
N3 N3- 6 c 0.657 0.6142 0.4674 1. 0 d
N4 N3- 6 c 0.3102 0.316 0.7279 1. 0 d
Si1 Si4+ 6 c 0.0808 0.5182 0.6898 1. 0 d
Si2 Si4+ 6 c 0.2506 0.1688 0.4741 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001242.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001242
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-alpha'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 7.7853(4)
_cell_length_b 7.7853(4)
_cell_length_c 5.6431(5)
_cell_volume 296.2
_cod_database_code 1001242
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 a 0. 0. 0.5 1. 0 d
N2 N3- 2 b 0.3333 0.6667 0.6331 1. 0 d
N3 N3- 6 c 0.6531 0.611 0.457 1. 0 d
N4 N3- 6 c 0.3184 0.3088 0.7275 1. 0 d
Si1 Si4+ 6 c 0.0806 0.5005 0.6775 1. 0 d
Si2 Si4+ 6 c 0.2386 0.1547 0.4642 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001243.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001243
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-alpha'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 7.7910(4)
_cell_length_b 7.7910(4)
_cell_length_c 5.6492(5)
_cell_volume 297.0
_cod_database_code 1001243
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 a 0. 0. 0.5 1. 0 d
N2 N3- 2 b 0.3333 0.6667 0.6346 1. 0 d
N3 N3- 6 c 0.655 0.6117 0.4552 1. 0 d
N4 N3- 6 c 0.3166 0.3084 0.727 1. 0 d
Si1 Si4+ 6 c 0.0801 0.505 0.6799 1. 0 d
Si2 Si4+ 6 c 0.235 0.1496 0.4584 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001244.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001244
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-beta'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.6018(4)
_cell_length_b 7.6018(4)
_cell_length_c 2.9066(2)
_cell_volume 145.5
_cod_database_code 1001244
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 c 0.3333 0.6667 0.25 1. 0 d
N2 N3- 6 h 0.3337 0.0323 0.25 1. 0 d
Si1 Si4+ 6 h 0.1773 0.7677 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001245.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001245
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-beta'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.6140(4)
_cell_length_b 7.6140(4)
_cell_length_c 2.9123(2)
_cell_volume 146.2
_cod_database_code 1001245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 c 0.3333 0.6667 0.25 1. 0 d
N2 N3- 6 h 0.3356 0.033 0.25 1. 0 d
Si1 Si4+ 6 h 0.1799 0.7733 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001246.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001246
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-beta'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.6170(4)
_cell_length_b 7.6170(4)
_cell_length_c 2.9134(2)
_cell_volume 146.4
_cod_database_code 1001246
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 c 0.3333 0.6667 0.25 1. 0 d
N2 N3- 6 h 0.3359 0.0328 0.25 1. 0 d
Si1 Si4+ 6 h 0.1784 0.7749 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001247.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001247
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-beta'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.6272(6)
_cell_length_b 7.6272(6)
_cell_length_c 2.9182(3)
_cell_volume 147.0
_cod_database_code 1001247
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 c 0.3333 0.6667 0.25 1. 0 d
N2 N3- 6 h 0.3399 0.0357 0.25 1. 0 d
Si1 Si4+ 6 h 0.1842 0.7704 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001248.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001248.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001248
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-beta'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.6322(6)
_cell_length_b 7.6322(6)
_cell_length_c 2.9191(4)
_cell_volume 147.3
_cod_database_code 1001248
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 c 0.3333 0.6667 0.25 1. 0 d
N2 N3- 6 h 0.3394 0.0362 0.25 1. 0 d
Si1 Si4+ 6 h 0.1952 0.7656 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001249.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001249
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales du nitrure de silicium en fonction de la
temperature
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 921
_journal_page_last 934
_journal_paper_doi 10.1016/0025-5408(83)90003-X
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Si3 N4'
_chemical_formula_sum 'N4 Si3'
_chemical_name_systematic 'Silicon nitride - $-beta'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.6374(7)
_cell_length_b 7.6374(7)
_cell_length_c 2.9220(4)
_cell_volume 147.6
_cod_database_code 1001249
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 c 0.3333 0.6667 0.25 1. 0 d
N2 N3- 6 h 0.3395 0.0354 0.25 1. 0 d
Si1 Si4+ 6 h 0.1921 0.7662 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
|
1001250.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001250
loop_
_publ_author_name
'Michel, C'
'Raveau, B'
_publ_section_title
;
Ln~2~ Ba Zn O~5~ and Ln~2~ Ba Zn~1-X~ Cu~X~ O~5~: A Series of Zinc
Oxides with Zinc in a Pyramidal Coordination
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 150
_journal_page_last 156
_journal_paper_doi 10.1016/0022-4596(83)90108-1
_journal_volume 49
_journal_year 1983
_chemical_compound_source Synthetic
_chemical_formula_structural 'Y2 Ba Zn O5'
_chemical_formula_sum 'Ba O5 Y2 Zn'
_chemical_name_systematic 'Diyttrium barium zinc oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.068(3)
_cell_length_b 12.324(4)
_cell_length_c 5.706(2)
_cell_volume 497.0
_database_code_amcsd 0013507
_exptl_crystal_density_diffrn 6.154
_exptl_crystal_density_meas 6.2
_refine_ls_R_factor_all 0.062
_cod_database_code 1001250
_amcsd_formula_title BaY2ZnO5
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 4 c 0.122(1) 0.2937(5) 0.25 1. 0 d
Y2 Y3+ 4 c 0.3956(9) 0.0734(5) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0.9233(5) 0.9004(3) 0.25 1. 0 d
Zn1 Zn2+ 4 c 0.6942(9) 0.6505(6) 0.25 1. 0 d
O1 O2- 8 d 0.167(3) 0.437(2) -0.013(2) 1. 0 d
O2 O2- 8 d 0.355(4) 0.243(1) 0.480(3) 1. 0 d
O3 O2- 4 c 0.075(4) 0.106(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Zn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013507
|
1001251.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001251
loop_
_publ_author_name
'Agafonov, V'
'Kahn, A'
'Michel, D'
'Guymont, M'
_publ_section_title
;
Crystal structure of Ba Sc~2~ O~4~; its relation with Perovskite
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 975
_journal_page_last 981
_journal_paper_doi 10.1016/0025-5408(83)90009-0
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Ba Sc2 O4'
_chemical_formula_sum 'Ba O4 Sc2'
_chemical_name_systematic 'Barium discandium oxide'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 9.84
_cell_length_b 5.81
_cell_length_c 20.65
_cell_volume 1180.6
_exptl_crystal_density_meas 4.9
_refine_ls_R_factor_all 0.05
_cod_database_code 1001251
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 f 0. 0.109(1) 0.25 1. 0 d
Ba2 Ba2+ 8 e 0.3344(2) 0.109(1) 0.1385(1) 1. 0 d
Sc1 Sc3+ 8 e 0.1662(2) 0.608(2) 0.1969(5) 1. 0 d
Sc2 Sc3+ 8 e 0.1640(5) 0.619(2) 0.0530(2) 1. 0 d
Sc3 Sc3+ 8 e 0.0028(5) 0.117(2) 0.0697(3) 1. 0 d
O1 O2- 4 f 0. 0.570(9) 0.25 1. 0 d
O2 O2- 8 e 0.264(2) 0.373(7) 0.248(1) 1. 0 d
O3 O2- 8 e 0.065(3) 0.839(5) 0.123(1) 1. 0 d
O4 O2- 8 e 0.103(2) 0.356(5) 0.121(1) 1. 0 d
O5 O2- 8 e 0.336(2) 0.653(4) 0.121(1) 1. 0 d
O6 O2- 8 e 0.153(2) 0.943(5) 0.0025(10) 1. 0 d
O7 O2- 4 b 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sc3+ 3.000
O2- -2.000
|
1001252.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001252
loop_
_publ_author_name
'Domenges, B'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
K~1.4~ P~4~ W~14~ O~50~: An Odd-m Member (m=7) of the Monophosphate
Tungsten Bronze Series K~x~ P~4~ O~8~ (W O~3~)~2m~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 173
_journal_page_last 179
_journal_paper_doi 10.1016/0022-4596(83)90185-8
_journal_volume 50
_journal_year 1983
_chemical_formula_structural 'K1.4 P4 W14 O50'
_chemical_formula_sum 'K1.4 O50 P4 W14'
_chemical_name_systematic
;
Potassium phosphorus tungsten oxide (1.4/4/14/50)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-A 2y'
_symmetry_space_group_name_H-M 'A 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 97.20(2)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.660(2)
_cell_length_b 5.3483(3)
_cell_length_c 27.06(5)
_cell_volume 956.3
_refine_ls_R_factor_all 0.036
_cod_database_code 1001252
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
W1 0.0039(2) 0. -0.0012(2) 0.0030(2) 0. 0.0050(2)
W2 0.0038(1) 0. -0.00128(9) 0.0029(2) 0. 0.0043(2)
W3 0.0036(2) 0. -0.00119(9) 0.0027(2) 0. 0.0037(2)
W4 0.0041(1) 0. -0.00137(9) 0.0027(2) 0. 0.0032(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 i 0.363(1) 0. 0.2498(3) 0.35(2) 0 d
P1 P4+ 4 i 0.1970(4) 0.5 0.2928(1) 1. 0 d
W1 W6+ 2 a 0. 0. 0. 1. 0 d
W2 W6+ 4 i 0.70062(7) 0.5 0.05464(2) 1. 0 d
W3 W6+ 4 i 0.40226(7) 0. 0.11184(2) 1. 0 d
W4 W6+ 4 i 0.09390(7) 0.5 0.16777(2) 1. 0 d
O1 O2- 2 d 0.5 0.5 0. 1. 0 d
O2 O2- 8 j 0.846(1) 0.249(2) 0.0278(3) 1. 0 d
O3 O2- 4 i 0.197(2) 0. 0.0602(4) 1. 0 d
O4 O2- 8 j 0.546(1) 0.253(1) 0.0885(3) 1. 0 d
O5 O2- 4 i 0.906(1) 0.5 0.1137(4) 1. 0 d
O6 O2- 8 j 0.250(1) 0.253(2) 0.1488(3) 1. 0 d
O7 O2- 4 i 0.592(2) 0. 0.1767(4) 1. 0 d
O8 O2- 8 j 0.920(1) 0.238(2) 0.1977(3) 1. 0 d
O9 O2- 4 i 0.237(1) 0.5 0.2383(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P4+ 4.000
W6+ 5.900
O2- -2.000
|
1001253.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001253
loop_
_publ_author_name
'Bernard, M A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
_publ_section_title
;
Mise en evidence du ligand carbamato synthetise en milieu aqueux.
Structure de Co (O C O N H~2~) (N H~3~)~5~ (N O~3~)~2~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 477
_journal_page_last 484
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'Co (O C O N H2) (N H3)5 (N O3)2'
_chemical_formula_sum 'C H17 Co N8 O8'
_chemical_name_systematic 'Pentamminecarbamatocobalt(III) nitrate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 108.72
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.201(15)
_cell_length_b 7.813(4)
_cell_length_c 12.20(8)
_cell_volume 1191.7
_exptl_crystal_density_meas 1.82(2)
_refine_ls_R_factor_all 0.03
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Co H17 N8 O8'
to 'C H17 Co N8 O8'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'H17 Co N8 O8'
_cod_database_code 1001253
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co3+ 4 a 0.25 0.26640(2) 0. 1. 0 d
N1 N3- 4 a 0.32401(17) 0.07765(26) 0.09803(18) 1. 0 d
N2 N3- 4 a 0.35872(18) 0.42478(26) 0.09156(18) 1. 0 d
N3 N3- 4 a 0.17829(18) 0.45566(24) -0.09937(19) 1. 0 d
N4 N3- 4 a 0.14389(18) 0.10218(26) -0.09318(19) 1. 0 d
N5 N3- 4 a 0.16392(17) 0.30727(28) 0.10128(19) 1. 0 d
O1 O2- 4 a 0.33787(15) 0.20910(19) -0.09344(16) 1. 0 d
O2 O2- 4 a 0.35224(30) 0.45561(27) -0.18130(29) 1. 0 d
C1 C4+ 4 a 0.37505(19) 0.30409(25) -0.15694(18) 1. 0 d
N6 N3- 4 a 0.44788(23) 0.22424(33) -0.19832(25) 1. 0 d
N7 N5+ 4 a 0.38268(19) 0.19698(36) 0.39880(21) 1. 0 d
O3 O2- 4 a 0.44498(16) 0.16828(27) 0.34126(20) 1. 0 d
O4 O2- 4 a 0.42002(21) 0.23434(30) 0.50305(18) 1. 0 d
O5 O2- 4 a 0.28463(14) 0.18801(27) 0.35061(19) 1. 0 d
N8 N5+ 4 a 0.11973(22) 0.22358(33) -0.38309(23) 1. 0 d
O6 O2- 4 a 0.10379(23) 0.0711(3) -0.36676(27) 1. 0 d
O7 O2- 4 a 0.06961(21) 0.33758(33) -0.35208(26) 1. 0 d
O8 O2- 4 a 0.18702(28) 0.25843(37) -0.43120(38) 1. 0 d
H1 H1+ 4 a 0.360(3) 0.108(5) 0.176(3) 1. 0 d
H2 H1+ 4 a 0.385(6) 0.036(12) 0.068(7) 1. 0 d
H3 H1+ 4 a 0.285(5) -0.005(8) 0.108(5) 1. 0 d
H4 H1+ 4 a 0.361(2) 0.456(3) 0.172(2) 1. 0 d
H5 H1+ 4 a 0.371(5) 0.518(8) 0.055(5) 1. 0 d
H6 H1+ 4 a 0.426(4) 0.383(6) 0.103(4) 1. 0 d
H7 H1+ 4 a 0.109(3) 0.445(6) -0.146(4) 1. 0 d
H8 H1+ 4 a 0.163(4) 0.560(6) -0.065(4) 1. 0 d
H9 H1+ 4 a 0.220(3) 0.581(5) -0.140(3) 1. 0 d
H10 H1+ 4 a 0.159(6) 0.047(10) -0.149(6) 1. 0 d
H11 H1+ 4 a 0.074(5) 0.14(1) -0.123(6) 1. 0 d
H12 H1+ 4 a 0.109(5) 0.038(10) -0.056(6) 1. 0 d
H13 H1+ 4 a 0.164(3) 0.415(5) 0.116(3) 1. 0 d
H14 H1+ 4 a 0.180(3) 0.253(4) 0.164(3) 1. 0 d
H15 H1+ 4 a 0.097(4) 0.272(6) 0.065(4) 1. 0 d
H16 H1+ 4 a 0.461(3) 0.115(7) -0.178(4) 1. 0 d
H17 H1+ 4 a 0.446(7) 0.257(8) -0.263(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co3+ 3.000
N3- -3.000
O2- -2.000
C4+ 4.000
N5+ 5.000
H1+ 1.000
|
1001254.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001254
loop_
_publ_author_name
'Vetter, G'
'Queyroux, F'
'Labbe, P'
'Goreaud, M'
_publ_section_title
;
Determination structurale de Nd~2~ Ge~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 293
_journal_page_last 302
_journal_paper_doi 10.1016/0022-4596(82)90174-8
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Nd2 Ge2 O7'
_chemical_formula_sum 'Ge2 Nd2 O7'
_chemical_name_systematic 'Dineodymium digermanate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 91.456(13)
_cell_angle_beta 90.728(17)
_cell_angle_gamma 95.150(16)
_cell_formula_units_Z 12
_cell_length_a 37.6093(99)
_cell_length_b 6.9222(3)
_cell_length_c 6.9234(12)
_cell_volume 1794.4
_refine_ls_R_factor_all 0.061
_cod_database_code 1001254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 2 i 0.04612(3) 0.36790(13) 0.38006(13) 1. 0 d
Nd2 Nd3+ 2 i 0.04482(3) 0.66242(13) 0.88878(13) 1. 0 d
Nd3 Nd3+ 2 i 0.13044(3) 0.15101(12) 0.45431(12) 1. 0 d
Nd4 Nd3+ 2 i 0.13053(3) 0.64378(12) 0.18877(13) 1. 0 d
Nd5 Nd3+ 2 i 0.20613(3) 0.82311(13) 0.55574(13) 1. 0 d
Nd6 Nd3+ 2 i 0.19696(3) 0.28901(13) 0.87859(13) 1. 0 d
Nd7 Nd3+ 2 i 0.29927(3) 0.17178(12) 0.14453(13) 1. 0 d
Nd8 Nd3+ 2 i 0.29343(2) 0.67374(12) 0.40766(12) 1. 0 d
Nd9 Nd3+ 2 i 0.36794(2) 0.84085(12) 0.81042(13) 1. 0 d
Nd10 Nd3+ 2 i 0.37106(3) 0.34184(12) 0.54198(13) 1. 0 d
Nd11 Nd3+ 2 i 0.45589(3) 0.81675(13) 0.10985(13) 1. 0 d
Nd12 Nd3+ 2 i 0.45374(2) 0.11419(12) 0.61792(12) 1. 0 d
Ge1 Ge4+ 2 i 0.04091(5) 0.85084(25) 0.37640(26) 1. 0 d
Ge2 Ge4+ 2 i 0.03049(6) 0.19004(26) 0.86932(28) 1. 0 d
Ge3 Ge4+ 2 i 0.10603(5) 0.13137(25) 0.99580(25) 1. 0 d
Ge4 Ge4+ 2 i 0.12940(5) 0.62243(24) 0.66392(26) 1. 0 d
Ge5 Ge4+ 2 i 0.21058(5) 0.33683(25) 0.34853(25) 1. 0 d
Ge6 Ge4+ 2 i 0.22349(5) 0.82503(25) 0.04686(26) 1. 0 d
Ge7 Ge4+ 2 i 0.27897(5) 0.55281(26) 0.90225(26) 1. 0 d
Ge8 Ge4+ 2 i 0.29088(5) 0.15760(25) 0.65071(25) 1. 0 d
Ge9 Ge4+ 2 i 0.37276(5) 0.86681(25) 0.33492(24) 1. 0 d
Ge10 Ge4+ 2 i 0.39222(5) 0.35227(24) 0.00286(25) 1. 0 d
Ge11 Ge4+ 2 i 0.46819(5) 0.29521(25) 0.12579(25) 1. 0 d
Ge12 Ge4+ 2 i 0.46012(5) 0.63940(24) 0.62801(25) 1. 0 d
O1 O2- 2 i 0.0077(7) 0.9447(36) 0.2294(37) 1. 0 d
O2 O2- 2 i 0.0229(5) 0.6996(27) 0.5603(28) 1. 0 d
O3 O2- 2 i 0.0168(7) 0.3296(35) 0.0605(37) 1. 0 d
O4 O2- 2 i 0.0637(5) 0.0241(27) 0.9120(28) 1. 0 d
O5 O2- 2 i 0.0648(6) 0.0568(28) 0.4531(29) 1. 0 d
O6 O2- 2 i 0.0426(7) 0.3717(36) 0.7035(37) 1. 0 d
O7 O2- 2 i 0.0606(6) 0.6841(30) 0.2286(30) 1. 0 d
O8 O2- 2 i 0.1239(6) 0.9734(30) 0.1533(30) 1. 0 d
O9 O2- 2 i 0.1404(5) 0.8208(27) 0.5117(28) 1. 0 d
O10 O2- 2 i 0.1056(6) 0.6787(31) 0.8716(32) 1. 0 d
O11 O2- 2 i 0.1070(6) 0.4638(28) 0.4890(29) 1. 0 d
O12 O2- 2 i 0.0931(6) 0.3298(32) 0.1365(33) 1. 0 d
O13 O2- 2 i 0.1348(5) 0.1933(27) 0.8035(28) 1. 0 d
O14 O2- 2 i 0.2089(6) 0.9666(29) 0.8675(29) 1. 0 d
O15 O2- 2 i 0.1928(5) 0.7785(27) 0.2184(28) 1. 0 d
O16 O2- 2 i 0.1691(6) 0.5564(30) 0.7275(31) 1. 0 d
O17 O2- 2 i 0.1698(6) 0.3747(29) 0.2262(30) 1. 0 d
O18 O2- 2 i 0.1938(6) 0.1813(28) 0.5253(29) 1. 0 d
O19 O2- 2 i 0.2337(6) 0.6036(30) 0.9105(31) 1. 0 d
O20 O2- 2 i 0.2352(6) 0.5408(29) 0.4542(30) 1. 0 d
O21 O2- 2 i 0.2354(6) 0.2295(32) 0.1752(33) 1. 0 d
O22 O2- 2 i 0.2664(6) 0.2975(32) 0.8161(32) 1. 0 d
O23 O2- 2 i 0.2664(5) 0.8683(28) 0.1347(29) 1. 0 d
O24 O2- 2 i 0.2673(6) 0.9599(28) 0.5513(29) 1. 0 d
O25 O2- 2 i 0.3008(5) 0.5077(27) 0.1166(27) 1. 0 d
O26 O2- 2 i 0.3075(6) 0.3178(28) 0.4660(28) 1. 0 d
O27 O2- 2 i 0.3300(7) 0.9329(35) 0.2788(36) 1. 0 d
O28 O2- 2 i 0.3073(5) 0.6821(27) 0.7487(28) 1. 0 d
O29 O2- 2 i 0.3277(6) 0.1117(29) 0.7895(29) 1. 0 d
O30 O2- 2 i 0.3675(6) 0.3009(31) 0.1962(31) 1. 0 d
O31 O2- 2 i 0.3760(5) 0.5075(25) 0.8376(25) 1. 0 d
O32 O2- 2 i 0.3609(6) 0.6679(30) 0.4817(31) 1. 0 d
O33 O2- 2 i 0.3959(6) 0.8132(29) 0.1327(29) 1. 0 d
O34 O2- 2 i 0.4034(5) 0.1559(27) 0.8641(28) 1. 0 d
O35 O2- 2 i 0.3928(5) 0.0240(26) 0.5093(27) 1. 0 d
O36 O2- 2 i 0.4348(5) 0.4295(28) 0.5530(28) 1. 0 d
O37 O2- 2 i 0.4374(6) 0.4612(29) 0.0866(30) 1. 0 d
O38 O2- 2 i 0.4378(5) 0.8049(25) 0.7730(26) 1. 0 d
O39 O2- 2 i 0.4781(6) 0.7885(28) 0.4491(28) 1. 0 d
O40 O2- 2 i 0.4938(6) 0.5610(31) 0.7816(32) 1. 0 d
O41 O2- 2 i 0.4546(4) 0.1154(21) 0.2762(21) 1. 0 d
O42 O2- 2 i 0.4818(5) 0.1594(24) 0.9280(25) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ge4+ 4.000
O2- -2.000
|
1001255.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001255
loop_
_publ_author_name
'Saine, M C'
'Gasperin, M'
_publ_section_title
;
Synthese et Structure d'un Niobate de Cesium non Stoechiometrique,
Cs~3~ Nb~5.96~ O~16.4~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1153
_journal_page_last 1156
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Cs3 Nb5.96 O16.4'
_chemical_formula_sum 'Cs3 Nb5.96 O16.4'
_chemical_name_systematic 'Caesium niobium oxide (3/5.96/16.4)'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-A 2 2a'
_symmetry_space_group_name_H-M 'A m a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.315(3)
_cell_length_b 24.506(4)
_cell_length_c 7.296(2)
_cell_volume 3274.6
_refine_ls_R_factor_all 0.04
_cod_database_code 1001255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
-x,-y,-z
x,y,-z
1/2+x,-y,-z
1/2-x,y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 h 0.08099(3) 0.11397(2) 0.24915(8) 1. 0 d
Nb2 Nb5+ 4 c 0.25 0.57715(4) 0. 1. 0 d
Nb3 Nb5+ 4 a 0. 0. 0. 1. 0 d
Nb4 Nb5+ 8 f 0.08869(3) 0.86907(3) 0. 1. 0 d
Nb5 Nb5+ 8 f 0.16522(5) 0.72453(3) 0. 1. 0 d
Nb6 Nb5+ 8 g 0.25 0.33381(6) 0.20729(23) 0.51 0 d
Nb7 Nb5+ 16 h 0.23709(12) 0.33539(11) 0.24895(38) 0.175 0 d
Nb8 Nb5+ 8 g 0.25 0.34215(22) 0.28934(87) 0.1 0 d
Cs1 Cs1+ 8 g 0.25 0.17463(6) 0.0282(4) 0.5 0 d
Cs2 Cs1+ 8 f 0.09713(4) 0.45458(3) 0. 1. 0 d
Cs3 Cs1+ 8 f 0.04993(4) 0.27127(3) 0. 1. 0 d
Cs4 Cs1+ 4 c 0.25 -0.00615(6) 0. 1. 0 d
O1 O2- 8 f 0.1092(4) 0.1327(4) 0. 1. 0 d
O2 O2- 8 f 0.0478(4) 0.6119(4) 0. 1. 0 d
O3 O2- 16 h 0.0479(3) 0.0432(2) 0.1901(7) 1. 0 d
O4 O2- 16 h -0.0212(3) 0.1424(2) 0.1882(7) 1. 0 d
O5 O2- 16 h 0.1758(3) 0.5896(3) 0.1928(8) 1. 0 d
O6 O2- 16 h 0.1154(3) 0.6943(3) 0.1941(8) 1. 0 d
O7 O2- 8 f 0.0810(4) 0.9466(2) 0. 1. 0 d
O8 O2- 4 c 0.25 0.6726(3) 0. 1. 0 d
O9 O2- 4 c 0.25 0.5074(5) 0. 1. 0 d
O10 O2- 8 f 0.1166(15) 0.7900(6) 0. 1. 0 d
O11 O2- 16 h 0.3264(4) 0.3744(5) 0.3013(20) 1. 0 d
O12 O2- 8 g 0.25 0.2631(3) 0.3158(15) 1. 0 d
O13 O2- 8 f 0.2137(17) 0.3243(12) 0. 0.4 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Cs1+ 1.000
O2- -2.000
|
1001256.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001256
loop_
_publ_author_name
'Goreaud, M'
'Labbe, P'
'Monfort, Y'
'Raveau, B'
_publ_section_title
;
Comportement de Sn(II) dans les bronzes quadratiques de tungstene.
Surstructure de Sn~.3~ W O~3~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 79
_journal_page_last 87
_journal_volume 17
_journal_year 1980
_chemical_formula_structural 'Sn.3 W O3'
_chemical_formula_sum 'O3 Sn0.3 W'
_chemical_name_systematic 'Tin tungsten oxide (.3/1/3)'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 10
_cell_length_a 12.25
_cell_length_b 12.25
_cell_length_c 3.83
_cell_volume 574.7
_refine_ls_R_factor_all 0.076
_cod_original_formula_sum 'O3 Sn.3 W'
_cod_database_code 1001256
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W5+ 8 j 0.07561(6) 0.20464(6) 0.5 1. 0 d
W2 W5+ 2 c 0. 0.5 0.5 1. 0 d
Sn1 Sn2+ 4 g 0.1528(9) 0.6528(9) 0. 0.32(3) 0 d
Sn2 Sn2+ 8 i 0.1098(22) 0.6794(21) 0. 0.06(1) 0 d
Sn3 Sn2+ 4 g 0.2060(9) 0.7060(9) 0. 0.21(2) 0 d
O1 O2- 8 i 0.272(18) 0.452(16) 0. 0.25 0 d
O2 O2- 8 i 0.306(6) 0.408(7) 0. 0.25 0 d
O3 O2- 8 i 0.270(17) 0.412(15) 0. 0.25 0 d
O4 O2- 8 i 0.286(13) 0.438(17) 0. 0.25 0 d
O5 O2- 4 g 0.021(2) 0.521(2) 0. 0.5 0 d
O6 O2- 16 l -0.003(2) 0.346(2) 0.403(6) 0.5 0 d
O7 O2- 16 l 0.433(2) 0.358(2) 0.432(5) 0.5 0 d
O8 O2- 8 k 0.287(3) 0.787(3) 0.424(12) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W5+ 5.400
Sn2+ 2.000
O2- -2.000
|
1001257.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001257
loop_
_publ_author_name
'Baud, G'
'Besse, J P'
'Chevalier, R'
'Gasperin, M'
_publ_section_title
;
Synthese et etude structurale de l'oxyde double Dy~5~ Re~2~ O~12~
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 93
_journal_page_last 99
_journal_paper_doi 10.1016/0254-0584(83)90042-1
_journal_volume 8
_journal_year 1983
_chemical_formula_structural 'Dy5 Re2 O12'
_chemical_formula_sum 'Dy5 O12 Re2'
_chemical_name_systematic
;
Dysprosium hexaoxorhenate(IV) hexaoxorhenate(V)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2c'
_symmetry_space_group_name_H-M 'P 1 1 21/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 107.8(2)
_cell_formula_units_Z 2
_cell_length_a 12.425(8)
_cell_length_b 7.511(5)
_cell_length_c 5.653(5)
_cell_volume 502.3
_cod_database_code 1001257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-x,-y,-z
x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Re1 Re4+ 4 f 0.2451(2) -0.0064(4) 0.0343(5) 0.5 0 d
Re2 Re4+ 4 f 0.2652(11) 0.5135(26) 0.0333(27) 0.5 0 d
Dy1 Dy3+ 2 e 0.2443(4) 0.4975(8) 0.25 0.5 0 d
Dy2 Dy3+ 2 e 0.267(2) 0.0088(44) 0.25 0.5 0 d
Dy3 Dy3+ 2 e 0.5617(3) 0.1736(7) 0.25 1. 0 d
Dy4 Dy3+ 2 e 0.9443(3) 0.3529(7) 0.25 1. 0 d
Dy5 Dy3+ 2 e 0.5572(4) 0.6427(6) 0.25 1. 0 d
Dy6 Dy3+ 2 e 0.9360(4) 0.8380(6) 0.25 1. 0 d
O1 O2- 4 f 0.4107(31) 0.0751(51) -0.0187(74) 1. 0 d
O2 O2- 4 f 0.0973(41) 0.4021(68) -0.0464(96) 1. 0 d
O3 O2- 4 f 0.4036(30) 0.5710(51) 0.0097(73) 1. 0 d
O4 O2- 4 f 0.0864(35) 0.8965(60) 0.0105(85) 1. 0 d
O5 O2- 2 e 0.2426(118) 0.1891(191) 0.25 1. 0 d
O6 O2- 2 e 0.2508(56) 0.7882(89) 0.25 1. 0 d
O7 O2- 2 e 0.7555(56) 0.8197(92) 0.25 1. 0 d
O8 O2- 2 e 0.7601(61) 0.16(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re4+ 4.500
Dy3+ 3.000
O2- -2.000
|
1001258.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001258
loop_
_publ_author_name
'Gasperin, M'
'Saine, M C'
'Kahn, A'
'LaVille, F'
'Lejus, A M'
_publ_section_title
;
Influence of M^2+^ ions substitution on the structure of lanthanum
hexaaluminates with magnetoplumbite structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/0022-4596(84)90131-2
_journal_volume 54
_journal_year 1984
_chemical_formula_structural 'La Mn Al11 O19'
_chemical_formula_sum 'Al11 La Mn O19'
_chemical_name_systematic 'Lanthanum manganese undecaaluminium oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.574
_cell_length_b 5.574
_cell_length_c 22.008
_cell_volume 592.2
_refine_ls_R_factor_all 0.062
_cod_database_code 1001258
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 12 k 0.6676(2) 0.3552 0.25 0.14 0 d
La2 La3+ 6 h 0.7373(10) 0.4746 0.25 0.05 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0275(1) 0.5 0 d
Mn1 Mn2+ 4 f 0.3333 0.6667 0.0275(1) 0.5 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1899(1) 1. 0 d
Al4 Al3+ 4 e 0. 0. 0.2399(2) 0.5 0 d
Al5 Al3+ 12 k 0.8328 0.6656 0.1083(1) 1. 0 d
O1 O2- 6 h 0.1811(6) 0.3622 0.25 1. 0 d
O2 O2- 12 k 0.1539(5) 0.3078 0.0526 1. 0 d
O3 O2- 12 k 0.5056(5) 0.0112 0.1501(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.1492(2) 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0568(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Al3+ 3.000
Mn2+ 2.000
O2- -2.000
|
1001259.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001259
loop_
_publ_author_name
'Gasperin, M'
'Saine, M C'
'LaVille, F'
'Lejus, A M'
'Kahn, A'
_publ_section_title
;
Influence of M^2+^ ions substitution on the structure of lanthanum
hexaaluminates with magnetoplumbite structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/0022-4596(84)90131-2
_journal_volume 54
_journal_year 1984
_chemical_formula_analytical 'La0.9 Co0.75 Al11.2 O18.9'
_chemical_formula_structural 'La0.9 Al11.95 O18.9'
_chemical_formula_sum 'Al11.95 La0.9 O18.9'
_chemical_name_systematic 'Lanthanum aluminium oxide (.9/11.9/18.9)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.577
_cell_length_b 5.577
_cell_length_c 22.003
_cell_volume 592.7
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Al11.95 La.9 O18.9'
_cod_database_code 1001259
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 6 h 0.677(1) 0.323 0.25 0.3 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0265(2) 1. 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1894(4) 1. 0 d
Al4 Al3+ 12 k 0.8325(10) 0.665 0.1079(1) 1. 0 d
Al5 Al3+ 4 e 0. 0. 0.2382(5) 0.44 0 d
O1 O2- 6 h 0.1853(30) 0.3706 0.25 1. 0 d
O2 O2- 12 k 0.153(2) 0.306 0.0536(4) 1. 0 d
O3 O2- 12 k 0.5034(20) 0.0068 0.1505(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.1500(6) 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0571(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Al3+ 3.000
O2- -2.000
|
1001260.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001260
loop_
_publ_author_name
'Gasperin, M'
'Saine, M C'
'LaVille, F'
'Lejus, A M'
'Kahn, A'
_publ_section_title
;
Influence of M^2+^ ions substitution on the structure of lanthanum
hexaaluminates with magnetoplumbite structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/0022-4596(84)90131-2
_journal_volume 54
_journal_year 1984
_chemical_formula_structural 'La.85 Al11.5 O18.5'
_chemical_formula_sum 'Al11.5 La0.85 O18.5'
_chemical_name_systematic 'Lanthanum aluminium oxide (.9/11.5/18.5)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.55
_cell_length_b 5.55
_cell_length_c 22.021
_cell_volume 587.4
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'Al11.5 La.85 O18.5'
_cod_database_code 1001260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 d 0.6667 0.3333 0.25 0.56 0 d
La2 La3+ 6 h 0.7208(6) 0.4416 0.25 0.09 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0270(1) 1. 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1899(1) 1. 0 d
Al4 Al3+ 12 k 0.8308(2) 0.6616 0.1077 0.95 0 d
Al5 Al3+ 4 e 0. 0. 0.2388(2) 0.42 0 d
O1 O2- 12 j 0.2017(10) 0.3631(10) 0.25 0.42 0 d
O2 O2- 24 l 0.1621(20) 0.3115(20) 0.0519(1) 0.5 0 d
O3 O2- 12 k 0.5047(4) 0.0094(4) 0.1502(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.1481(2) 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0552(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Al3+ 3.000
O2- -2.000
|
1001261.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001261
loop_
_publ_author_name
'Gasperin, M'
'Saine, M C'
'LaVille, F'
'Lejus, A M'
'Kahn, A'
_publ_section_title
;
Influence of M^2+^ ions substitution on the structure of lanthanum
hexaaluminates with magnetoplumbite structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/0022-4596(84)90131-2
_journal_volume 54
_journal_year 1984
_chemical_formula_structural 'La.85 Al11.55 O18.60'
_chemical_formula_sum 'Al11.55 La0.85 O18.6'
_chemical_name_systematic 'Lanthanum aluminium oxide (.9/11.6/18.6)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.55
_cell_length_b 5.55
_cell_length_c 22.031
_cell_volume 587.7
_refine_ls_R_factor_all 0.062
_cod_original_formula_sum 'Al11.55 La.85 O18.6'
_cod_database_code 1001261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 d 0.6667 0.3333 0.25 0.55 0 d
La2 La3+ 6 h 0.7170(5) 0.434 0.25 0.1 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0269(1) 1. 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1899(1) 1. 0 d
Al4 Al3+ 12 k 0.8324(2) 0.6648 0.1076 0.952 0 d
Al5 Al3+ 4 e 0. 0. 0.2386(2) 0.41 0 d
O1 O2- 12 j 0.2009(7) 0.3623(10) 0.25 0.437 0 d
O2 O2- 24 l 0.1634(13) 0.3121(13) 0.0518(1) 0.5 0 d
O3 O2- 12 k 0.5034(5) 0.0068 0.1501(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.1481(2) 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0554(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Al3+ 3.000
O2- -2.000
|
1001262.cif
|
#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001262
_chemical_name_systematic 'Cobalt nickel vanadium oxide (1/1/1/4)'
_chemical_formula_structural 'Co Ni V O4'
_chemical_formula_sum 'Co Ni O4 V'
_publ_section_title
;
Etude cristallographique et magnetique de la solution solide V O~4~
Co~2-2X~ Ni~2X~.
;
loop_
_publ_author_name
'Bernier, J C'
'Poix, P'
'Michel, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM COREAF
_journal_volume 254
_journal_year 1962
_journal_page_first 2351
_journal_page_last 2353
_cell_length_a 8.361
_cell_length_b 8.361
_cell_length_c 8.361
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 584.5
_cell_formula_units_Z 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1001262
|
1001263.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001263
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'Cd Nb2 O6 H2 O'
_chemical_formula_sum 'Cd H2 Nb2 O7'
_chemical_name_systematic 'Cadmium niobate hydrate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.443(5)
_cell_length_b 10.443(5)
_cell_length_c 10.443(5)
_cell_volume 1138.9
_exptl_crystal_density_meas 4.8
_refine_ls_R_factor_all 0.066
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H2 Cd Nb2 O7'
_cod_database_code 1001263
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
Cd1 Cd2+ 16 d 0.5 0.5 0.5 0.5 0 d
O1 O2- 16 d 0.5 0.5 0.5 0.5 2 d
O2 O2- 48 f 0.321(1) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Cd2+ 2.000
O2- -2.000
H1+ 1.000
|
1001264.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001264
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'Ca0.4 H1.2 Nb2 O6 H2 O'
_chemical_formula_sum 'Ca0.4 H3.2 Nb2 O7'
_chemical_name_systematic
;
Calcium hydrogen niobium oxide hydrate (0.4/1.2/2/6/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.512(5)
_cell_length_b 10.512(5)
_cell_length_c 10.512(5)
_cell_volume 1161.6
_exptl_crystal_density_meas 3.61
_refine_ls_R_factor_all 0.056
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H3.2 Ca.4 Nb2 O7'
_cod_database_code 1001264
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
Ca1 Ca2+ 16 d 0.5 0.5 0.5 0.2 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.315(1) 0.125 0.125 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 3.2 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ca2+ 2.000
O2- -2.000
H1+ 1.000
|
1001265.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001265
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'Sr0.4 H1.2 Nb2 O6 H2 O'
_chemical_formula_sum 'H3.2 Nb2 O7 Sr0.4'
_chemical_name_systematic
;
Strontium hydrogen niobium oxide hydrate (0.4/1.2/2/6/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.560(5)
_cell_length_b 10.560(5)
_cell_length_c 10.560(5)
_cell_volume 1177.6
_exptl_crystal_density_meas 3.75
_refine_ls_R_factor_all 0.049
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H3.2 Nb2 O7 Sr.4'
_cod_database_code 1001265
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
Sr1 Sr2+ 16 d 0.5 0.5 0.5 0.2 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.313(1) 0.125 0.125 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 3.2 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Sr2+ 2.000
O2- -2.000
H1+ 1.000
|
1001266.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001266
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'Cd Ta2 O6 H2 O'
_chemical_formula_sum 'Cd H2 O7 Ta2'
_chemical_name_systematic 'Cadmium tantalate hydrate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.433(5)
_cell_length_b 10.433(5)
_cell_length_c 10.433(5)
_cell_volume 1135.6
_exptl_crystal_density_meas 6.8
_refine_ls_R_factor_all 0.076
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H2 Cd O7 Ta2'
_cod_database_code 1001266
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
Cd1 Cd2+ 16 d 0.5 0.5 0.5 0.5 0 d
O1 O2- 16 d 0.5 0.5 0.5 0.5 2 d
O2 O2- 48 f 0.343(1) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Cd2+ 2.000
O2- -2.000
H1+ 1.000
|
1001267.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001267.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001267
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'Ca0.5 H Ta2 O6 H2 O'
_chemical_formula_sum 'Ca0.5 H3 O7 Ta2'
_chemical_name_systematic
;
Calcium hydrogen tantalum oxide hydrate (0.5/1/2/6/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.478(5)
_cell_length_b 10.478(5)
_cell_length_c 10.478(5)
_cell_volume 1150.4
_exptl_crystal_density_meas 5.68
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H3 Ca.5 O7 Ta2'
_cod_database_code 1001267
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
Ca1 Ca2+ 16 d 0.5 0.5 0.5 0.25 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.316(1) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Ca2+ 2.000
O2- -2.000
H1+ 1.000
|
1001268.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001268
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'Sr0.25 H1.5 Ta2 O6 H2 O'
_chemical_formula_sum 'H3.5 O7 Sr0.25 Ta2'
_chemical_name_systematic
;
Strontium hydrogen tantalum oxide hydrate (0.25/1.5/2/6/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.554(5)
_cell_length_b 10.554(5)
_cell_length_c 10.554(5)
_cell_volume 1175.6
_exptl_crystal_density_meas 5.6
_refine_ls_R_factor_all 0.054
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H3.5 O7 Sr.25 Ta2'
_cod_database_code 1001268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
Sr1 Sr2+ 16 d 0.5 0.5 0.5 0.125 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.320(1) 0.125 0.125 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 3.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Sr2+ 2.000
O2- -2.000
H1+ 1.000
|
1001269.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001269
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Syntheses and Structure of a New Titanoniobate: The
Trititanotetraniobate of Dibarium, Ba~2~ Ti~3~ Nb~4~
O~18~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 9
_journal_page_last 11
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Ba2 Ti3 Nb4 O18'
_chemical_formula_sum 'Ba2 Nb4 O18 Ti3'
_chemical_name_systematic 'Dibarium trititanium tetraniobium oxide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 111.29(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.000(3)
_cell_length_b 9.959(3)
_cell_length_c 7.315(2)
_cell_volume 678.8
_exptl_crystal_density_meas 5.27
_refine_ls_R_factor_all 0.043
_cod_database_code 1001269
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0.20448(3) 0.08876(3) 0.06374(4) 1. 0 d
Nb1 Nb5+ 4 e 0.10467(7) 0.75127(4) 0.35107(5) 1. 0 d
Ti1 Ti4+ 2 c 0. 0.5 0. 1. 0 d
Nb2 Nb5+ 4 e 0.5182(1) 0.2697(1) 0.5095(1) 0.5 0 d
Ti2 Ti4+ 4 e 0.5182(1) 0.2697(1) 0.5095(1) 0.5 0 d
Nb3 Nb5+ 4 e 0.3795(1) 0.0151(1) 0.6055(1) 0.5 0 d
Ti3 Ti4+ 4 e 0.3795(1) 0.0151(1) 0.6055(1) 0.5 0 d
O1 O2- 4 e 0.4047(4) 0.0907(3) 0.8515(4) 1. 0 d
O2 O2- 4 e 0.5814(3) 0.084(3) 0.6211(4) 1. 0 d
O3 O2- 4 e 0.8074(3) 0.0709(3) 0.4761(4) 1. 0 d
O4 O2- 4 e 0.9843(3) 0.0883(3) 0.2516(5) 1. 0 d
O5 O2- 4 e 0.0697(3) 0.1617(3) 0.6458(4) 1. 0 d
O6 O2- 4 e 0.3237(3) 0.1719(3) 0.4633(4) 1. 0 d
O7 O2- 4 e 0.5096(3) 0.1626(3) 0.2545(4) 1. 0 d
O8 O2- 4 e 0.7001(3) 0.1740(3) 0.0459(5) 1. 0 d
O9 O2- 4 e 0.8990(4) 0.1688(3) 0.8755(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001270.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001270
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Affinement de la structure de Ti Nb~2~ O~7~ et repartition des cations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 144
_journal_page_last 147
_journal_paper_doi 10.1016/0022-4596(84)90238-X
_journal_volume 53
_journal_year 1984
_chemical_formula_structural 'Ti Nb2 O7'
_chemical_formula_sum 'Nb2 O7 Ti'
_chemical_name_systematic 'Titanium diniobium oxide'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 120.19(1)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 20.351(3)
_cell_length_b 3.801(2)
_cell_length_c 11.882(2)
_cell_volume 794.5
_refine_ls_R_factor_all 0.065
_cod_database_code 1001270
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 a 0. 0. 0. 0.6667 0 d
Ti1 Ti4+ 2 a 0. 0. 0. 0.3333 0 d
Nb2 Nb5+ 4 i 0.1856(1) 0. 0.0060(1) 0.6667 0 d
Ti2 Ti4+ 4 i 0.1856(1) 0. 0.0060(1) 0.3333 0 d
Nb3 Nb5+ 4 i 0.0786(1) 0. 0.6368(1) 0.6667 0 d
Ti3 Ti4+ 4 i 0.0786(1) 0. 0.6368(1) 0.3333 0 d
Nb4 Nb5+ 4 i 0.8889(1) 0. 0.6307(1) 0.6667 0 d
Ti4 Ti4+ 4 i 0.8889(1) 0. 0.6307(1) 0.3333 0 d
Nb5 Nb5+ 4 i 0.2931(1) 0. 0.3976(2) 0.6667 0 d
Ti5 Ti4+ 4 i 0.2931(1) 0. 0.3976(2) 0.3333 0 d
O1 O2- 4 i 0.1738(4) 0. 0.5859(7) 1. 0 d
O2 O2- 4 i 0.3730(4) 0. 0.5800(8) 1. 0 d
O3 O2- 4 i 0.5967(5) 0. 0.6210(8) 1. 0 d
O4 O2- 4 i 0.7909(5) 0. 0.6188(9) 1. 0 d
O5 O2- 4 i 0.2508(4) 0. 0.1973(7) 1. 0 d
O6 O2- 4 i 0.7094(5) 0. 0.0022(8) 1. 0 d
O7 O2- 4 i 0.8996(5) 0. 0.9863(8) 1. 0 d
O8 O2- 4 i 0.0250(5) 0. 0.4188(8) 1. 0 d
O9 O2- 4 i 0.8753(4) 0. 0.1885(8) 1. 0 d
O10 O2- 2 b 0.5 0. 0. 1. 0 d
O11 O2- 4 i 0.0495(4) 0. 0.1979(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001271.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001271
loop_
_publ_author_name
'Benmmoussa, A'
'Groult, D'
'Labbe, Ph'
'Raveau, B'
_publ_section_title
;
Two New Members of a Series of Monoclinic Sodium Phosphate Tungsten
Bronzes Na~x~ P~4~ O~8~ (W O~3~)~2m~: Na~x~ P~4~ W~8~ O~32~ (m=4) and
Na~x~ P~4~ W~12~ O~44~ (m=6)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 573
_journal_page_last 576
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Na1.5 P4 W8 O32'
_chemical_formula_sum 'Na1.5 O32 P4 W8'
_chemical_name_systematic 'Sodium tungstate phosphate *'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 99.64(5)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 17.788(11)
_cell_length_b 5.277(4)
_cell_length_c 6.607(5)
_cell_volume 611.4
_refine_ls_R_factor_all 0.055
_cod_database_code 1001271
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
W1 0.00490(8) 0.00002(10) -0.00010(1) 0.00446(11) 0.00008(2) 0.00419(11)
W2 0.00476(8) 0.00011(12) 0.00011(7) 0.00383(11) -0.00019(12) 0.00422(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W5+ 4 e 0.20591(1) 0.26064(11) 0.14025(5) 1. 0 d
W2 W5+ 4 e 0.37481(1) 0.25849(13) 0.56011(5) 1. 0 d
P1 P5+ 4 e 0.0634(1) 0.2740(5) 0.7142(3) 1. 0 d
O1 O2- 4 e 0.1105(5) 0.245(3) 0.9308(14) 1. 0 d
O2 O2- 4 e 0.0846(6) 0.067(2) 0.5751(18) 1. 0 d
O3 O2- 4 e 0.4266(5) 0.0416(18) 0.3689(16) 1. 0 d
O4 O2- 4 e 0.4794(4) 0.2684(17) 0.7410(11) 1. 0 d
O5 O2- 4 e 0.1505(5) 0.4829(17) 0.3021(16) 1. 0 d
O6 O2- 4 e 0.1619(5) -0.0241(16) 0.2642(14) 1. 0 d
O7 O2- 4 e 0.2893(5) 0.2618(19) 0.3620(14) 1. 0 d
O8 O2- 4 e 0.2572(5) 0.0384(17) 0.9850(15) 1. 0 d
Na1 Na1+ 4 e 0.008(2) 0.225(9) 0.139(7) 0.375 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W5+ 5.313
P5+ 5.000
O2- -2.000
Na1+ 1.000
|
1001272.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001272
loop_
_publ_author_name
'Benmmoussa, A'
'Groult, D'
'Labbe, Ph'
'Raveau, B'
_publ_section_title
;
Two New Members of a Series of Monoclinic Sodium Phosphate Tungsten
Bronzes Na~x~ P~4~ O~8~ (W O~3~)~2m~: Na~x~ P~4~ W~8~ O~32~ (m=4) and
Na~x~ P~4~ W~12~ O~44~ (m=6)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 573
_journal_page_last 576
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Na1.7 P4 W12 O44'
_chemical_formula_sum 'Na1.7 O44 P4 W12'
_chemical_name_systematic 'Sodium tungstate phosphate *'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 93.47(4)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 23.775(17)
_cell_length_b 5.291(1)
_cell_length_c 6.588(2)
_cell_volume 827.2
_refine_ls_R_factor_all 0.043
_cod_database_code 1001272
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
W1 0.00403(6) 0.00015(12) 0.00013(10) 0.00356(8) -0.00040(25) 0.00407(39)
W2 0.00349(9) -0.00005(8) -0.00007(10) 0.00354(10) -0.00007(15) 0.00300(41)
W3 0.00360(9) -0.00008(10) 0.00042(10) 0.00334(11) -0.00012(19) 0.00335(42)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 e 0.27960(1) 0.24069(13) 0.67190(13) 1. 0 d
W2 W6+ 4 e 0.40705(1) 0.24121(11) 0.35909(10) 1. 0 d
W3 W6+ 4 e 0.15480(1) 0.23644(11) 0.99311(12) 1. 0 d
P1 P5+ 4 e 0.04687(8) 0.2256(4) 0.3261(8) 1. 0 d
O1 O2- 4 e 0.2541(3) 0.5255(15) 0.530(3) 1. 0 d
O2 O2- 4 e 0.3468(3) 0.2308(19) 0.510(3) 1. 0 d
O3 O2- 4 e 0.3221(3) 0.4535(15) 0.866(3) 1. 0 d
O4 O2- 4 e 0.3116(4) 0.9548(17) 0.823(3) 1. 0 d
O5 O2- 4 e 0.0819(4) 0.259(3) 0.140(3) 1. 0 d
O6 O2- 4 e 0.4464(3) 0.4588(15) 0.589(3) 1. 0 d
O7 O2- 4 e 0.4393(4) -0.0667(19) 0.514(3) 1. 0 d
O8 O2- 4 e 0.2151(3) 0.2395(18) 0.828(2) 1. 0 d
O9 O2- 4 e 0.1103(4) 0.0219(16) 0.789(3) 1. 0 d
O10 O2- 4 e 0.1190(3) 0.5226(15) 0.836(3) 1. 0 d
O11 O2- 4 e 0.4852(2) 0.2318(14) 0.248(2) 1. 0 d
Na1 Na1+ 4 e 0.5086(12) 0.215(6) 0.862(7) 0.425 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.525
P5+ 5.000
O2- -2.000
Na1+ 1.000
|
1001273.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001273
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Tilley, R J D'
'Raveau, B'
_publ_section_title
;
Ba~.15~ W O~3~: A Bronze with an Original Pentagonal Tunnel Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(84)90011-2
_journal_volume 52
_journal_year 1984
_chemical_formula_structural 'Ba.15 W O3'
_chemical_formula_sum 'Ba0.15 O3 W'
_chemical_name_systematic 'Barium tungsten oxide (0.15/1/3)'
_space_group_IT_number 51
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 51
_symmetry_space_group_name_Hall '-P 2 2b'
_symmetry_space_group_name_H-M 'P b m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 8.859(3)
_cell_length_b 10.039(8)
_cell_length_c 3.808(2)
_cell_volume 338.7
_exptl_crystal_density_meas 7.3
_refine_ls_R_factor_all 0.43
_cod_original_formula_sum 'Ba.15 O3 W'
_cod_database_code 1001273
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2-y,z
-x,1/2+y,z
-x,-y,-z
x,y,-z
-x,1/2+y,-z
x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba0 2 f 0.920(1) 0.25 0.5 0.45 0 d
W1 W0 2 e 0.5695(6) 0.25 0. 1. 0 d
W2 W0 4 i 0.2054(4) 0.4393(4) 0. 1. 0 d
O1 O0 2 f 0.567(6) 0.25 0.5 1. 0 d
O2 O0 4 j 0.198(5) 0.408(5) 0.5 1. 0 d
O3 O0 2 e 0.171(6) 0.25 0. 1. 0 d
O4 O0 2 a 0. 0. 0. 1. 0 d
O5 O0 4 i 0.432(4) 0.106(3) 0. 1. 0 d
O6 O0 4 i 0.722(4) 0.123(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba0 0.000
W0 0.000
O0 0.000
|
1001274.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001274
loop_
_publ_author_name
'Choisnet, J'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Silicotantalates et siliconiobates non-stoechiometriques: les composes
K~6-2x~ Ba~x~ Ta~6~ Si~4~ O~26~ (0<x<3) et K~8~ M~14~ Si~4~ O~47~ (M =
Ta, Nb)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 91
_journal_page_last 96
_journal_paper_doi 10.1016/0025-5408(77)90093-9
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'K4 BA TA6 SI4 O26'
_chemical_formula_sum 'Ba K4 O26 Si4 Ta6'
_chemical_name_systematic 'POTASSIUM BARIUM SILICOTANTALATE *'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.047
_cell_length_b 9.047
_cell_length_c 7.81
_cell_volume 553.6
_refine_ls_R_factor_all 0.061
_cod_database_code 1001274
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 g 0.586 0. 0.5 0.3333 0 d
K1 K1+ 3 g 0.586 0. 0.5 0.6667 0 d
K2 K1+ 3 f 0.61 0. 0. 0.6667 0 d
Ta1 Ta5+ 6 i 0.239 0. 0.249 1. 0 d
Si1 Si4+ 4 h 0.3333 0.6667 0.208 1. 0 d
O1 O2- 2 c 0.3333 0.6667 0. 1. 0 d
O2 O2- 3 f 0.262 0. 0. 1. 0 d
O3 O2- 6 i 0.811 0. 0.269 1. 0 d
O4 O2- 12 l 0.5 0.176 0.289 1. 0 d
O5 O2- 3 g 0.242 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
K1+ 1.000
Ta5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001275.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001275
loop_
_publ_author_name
'Choisnet, J'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Silicotantalates et siliconiobates non-stoechiometriques: les composes
K~6-2x~ Ba~x~ Ta~6~ Si~4~ O~26~ (0<x<3) et K~8~ M~14~ Si~4~ O~47~ (M =
Ta, Nb)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 91
_journal_page_last 96
_journal_paper_doi 10.1016/0025-5408(77)90093-9
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'K3 BA1.5 TA6 SI4 O26'
_chemical_formula_sum 'Ba1.5 K3 O26 Si4 Ta6'
_chemical_name_systematic 'POTASSIUM BARIUM SILICOTANTALATE *'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.035
_cell_length_b 9.035
_cell_length_c 7.79
_cell_volume 550.7
_refine_ls_R_factor_all 0.081
_cod_database_code 1001275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 g 0.586 0. 0.5 0.5 0 d
K1 K1+ 3 g 0.586 0. 0.5 0.5 0 d
K2 K1+ 3 f 0.61 0. 0. 0.5 0 d
Ta1 Ta5+ 6 i 0.239 0. 0.249 1. 0 d
Si1 Si4+ 4 h 0.3333 0.6667 0.208 1. 0 d
O1 O2- 2 c 0.3333 0.6667 0. 1. 0 d
O2 O2- 3 f 0.262 0. 0. 1. 0 d
O3 O2- 6 i 0.811 0. 0.269 1. 0 d
O4 O2- 12 l 0.5 0.176 0.289 1. 0 d
O5 O2- 3 g 0.242 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
K1+ 1.000
Ta5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001276.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001276.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001276
loop_
_publ_author_name
'Choisnet, J'
'Hervieu, M'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Nouvelles phases multiples obtenues par intercroissance des reseaux
"M~6~X~4~O~26~" et "M~8~O~21~": les oxydes K~10~ (M~8~ O~21~)~2~ * M~6~
X~4~ O~26~ (M=Nb,Ta)(X=Ge,Si)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 621
_journal_page_last 627
_journal_paper_doi 10.1016/0025-5408(77)90071-X
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'K10 Nb22 Ge4 O68'
_chemical_formula_sum 'Ge4 K10 Nb22 O68'
_chemical_name_systematic
;
Pentapotassium undecaniobium digermanium oxide
;
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.112(5)
_cell_length_b 9.112(5)
_cell_length_c 20.01(1)
_cell_volume 1438.8
_exptl_crystal_density_meas 4.43
_refine_ls_R_factor_all 0.089
_cod_database_code 1001276
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 f 0.344(6) 0. 0. 0.833 0 d
K2 K1+ 6 i 0.598(4) 0. 0.297(2) 0.833 0 d
K3 K1+ 3 g 0.547(5) 0. 0.5 0.833 0 d
Nb1 Nb5+ 6 i 0.744(3) 0. 0.090(2) 1. 0 d
Nb2 Nb5+ 6 i 0.251(3) 0. 0.215(2) 1. 0 d
Nb3 Nb5+ 6 i 0.234(3) 0. 0.403(2) 1. 0 d
Nb4 Nb5+ 4 h 0.3333 0.6667 0.149(2) 1. 0 d
Ge1 Ge4+ 4 h 0.3333 0.6667 0.410(1) 1. 0 d
O1 O2- 3 f 0.79(1) 0. 0. 1. 0 d
O2 O2- 6 i 0.179(7) 0. 0.106(6) 1. 0 d
O3 O2- 12 l 0.822(6) 0.509(8) 0.092(4) 1. 0 d
O4 O2- 12 l 0.182(7) 0.502(5) 0.209(3) 1. 0 d
O5 O2- 6 i 0.795(15) 0. 0.193(5) 1. 0 d
O6 O2- 6 i 0.202(9) 0. 0.310(5) 1. 0 d
O7 O2- 12 l 0.206(8) 0.483(7) 0.367(3) 1. 0 d
O8 O2- 3 g 0.252(15) 0. 0.5 1. 0 d
O9 O2- 6 i 0.799(10) 0. 0.412(6) 1. 0 d
O10 O2- 2 d 0.3333 0.6667 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Nb5+ 5.000
Ge4+ 4.000
O2- -2.000
|
1001277.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001277
loop_
_publ_author_name
'Saurel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Etude du comportement de l'antimoine V et du strontium dans les oxydes
a structure en cages du type A~3~ M~8~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 629
_journal_page_last 635
_journal_paper_doi 10.1016/0025-5408(77)90072-1
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'BA3 SB4 TI4 O21'
_chemical_formula_sum 'Ba3 O21 Sb4 Ti4'
_chemical_name_systematic
;
TRIBARIUM TETRATITANIUM TETRAANTIMONY(V) OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.966(3)
_cell_length_b 8.966(3)
_cell_length_c 11.857(5)
_cell_volume 825.5
_exptl_crystal_density_meas 5.72(2)
_refine_ls_R_factor_all 0.21
_cod_database_code 1001277
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 g 0.604(1) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.232(2) 0. 0.100(2) 0.6667 0 d
Sb1 Sb5+ 12 k 0.232(2) 0. 0.100(2) 0.3333 0 d
Sb2 Sb5+ 4 d 0.3333 0.6667 0. 1. 0 d
O1 O2- 6 g 0.238(6) 0. 0.25 1. 0 d
O2 O2- 12 k 0.825(4) 0. 0.086(4) 1. 0 d
O3 O2- 24 l 0.181(4) 0.492(6) 0.110(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
Sb5+ 5.000
O2- -2.000
|
1001278.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001278
loop_
_publ_author_name
'Saurel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Etude du comportement de l'antimoine V et du strontium dans les oxydes
a structure en cages du type A~3~ M~8~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 629
_journal_page_last 635
_journal_paper_doi 10.1016/0025-5408(77)90072-1
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'SR3 NB4 TI4 O21'
_chemical_formula_sum 'Nb4 O21 Sr3 Ti4'
_chemical_name_systematic
;
TRISTRONTIUM TETRATITANIUM TETRANIOBIUM OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.992
_cell_length_b 8.992
_cell_length_c 11.605
_cell_volume 812.6
_refine_ls_R_factor_all 0.05
_cod_database_code 1001278
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 6 g 0.595(1) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.244(1) 0. 0.0929(6) 0.5 0 d
Nb1 Nb5+ 12 k 0.244(1) 0. 0.0929(6) 0.5 0 d
Nb2 Nb5+ 4 d 0.3333 0.6667 0. 0.5 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.5 0 d
O1 O2- 6 g 0.247(3) 0. 0.25 1. 0 d
O2 O2- 12 k 0.797(3) 0. 0.078(3) 1. 0 d
O3 O2- 24 l 0.170(8) 0.500(3) 0.112(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001279.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001279
loop_
_publ_author_name
'Saurel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Etude du comportement de l'antimoine V et du strontium dans les oxydes
a structure en cages du type A~3~ M~8~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 629
_journal_page_last 635
_journal_paper_doi 10.1016/0025-5408(77)90072-1
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'SR3 TA4 TI4 O21'
_chemical_formula_sum 'O21 Sr3 Ta4 Ti4'
_chemical_name_systematic
;
TRISTRONTIUM TETRATITANIUM TETRATANTALUM OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.008
_cell_length_b 9.008
_cell_length_c 11.629
_cell_volume 817.2
_refine_ls_R_factor_all 0.05
_cod_database_code 1001279
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 6 g 0.597(1) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.247(1) 0. 0.092(3) 0.6667 0 d
Ta1 Ta5+ 12 k 0.247(1) 0. 0.092(3) 0.3333 0 d
Ta2 Ta5+ 4 d 0.3333 0.6667 0. 1. 0 d
O1 O2- 6 g 0.191(3) 0. 0.25 1. 0 d
O2 O2- 12 k 0.796(3) 0. 0.079(2) 1. 0 d
O3 O2- 24 l 0.167(2) 0.506(3) 0.111(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ti4+ 4.000
Ta5+ 5.000
O2- -2.000
|
1001280.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001280.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001280
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Les oxydes A Ti M O~5~: echangeures cationiques
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1125
_journal_page_last 1131
_journal_paper_doi 10.1016/0025-5408(79)90206-X
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'TL TI TA O5'
_chemical_formula_sum 'O5 Ta Ti Tl'
_chemical_name_systematic 'THALLIUM TANTALUM TITANIUM OXIDE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.444(4)
_cell_length_b 3.801(1)
_cell_length_c 18.86(1)
_cell_volume 462.0
_exptl_crystal_density_meas 7.34
_cod_database_code 1001280
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 c 0.772(3) 0.25 0.8003(7) 1. 0 d
Ti1 Ti4+ 4 c 0.313(5) 0.25 0.0307(6) 0.75 0 d
Ta1 Ta5+ 4 c 0.313(5) 0.25 0.0307(6) 0.25 0 d
Ti2 Ti4+ 4 c 0.764(4) 0.25 0.1097(6) 0.25 0 d
Ta2 Ta5+ 4 c 0.764(4) 0.25 0.1097(6) 0.75 0 d
O1 O2- 4 c 0.076(6) 0.25 0.078(3) 1. 0 d
O2 O2- 4 c 0.656(8) 0.25 0.001(4) 1. 0 d
O3 O2- 4 c 0.481(8) 0.25 0.119(4) 1. 0 d
O4 O2- 4 c 0.835(6) 0.25 0.202(3) 1. 0 d
O5 O2- 4 c 0.240(8) 0.25 0.921(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ti4+ 4.000
Ta5+ 5.000
O2- -2.000
|
1001281.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001281.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001281
loop_
_publ_author_name
'Mercey, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Insertion du lithium dans les oxydes de type A~3~ M~8~ O~21~: les
composes Li Ba M~3~ Ti~5~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 797
_journal_page_last 804
_journal_paper_doi 10.1016/0025-5408(78)90042-9
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'LI BA3 NB3 TI5 O21'
_chemical_formula_sum 'Ba3 Li Nb3 O21 Ti5'
_chemical_name_systematic
;
LITHIUM TRIBARIUM TRINIOBIUM PENTATITANIUM OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.072(4)
_cell_length_b 9.072(4)
_cell_length_c 11.670(8)
_cell_volume 831.8
_exptl_crystal_density_meas 5.08(5)
_refine_ls_R_factor_all 0.064
_cod_database_code 1001281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.25 1. 0 d
Ba1 Ba2+ 6 g 0.596(1) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.242(1) 0. 0.094(2) 0.75 0 d
Nb1 Nb5+ 12 k 0.242(1) 0. 0.094(2) 0.25 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.25 0 d
Nb2 Nb5+ 4 d 0.3333 0.6667 0. 0.75 0 d
O1 O2- 6 g 0.223(9) 0. 0.25 1. 0 d
O2 O2- 12 k 0.786(4) 0. 0.089(4) 1. 0 d
O3 O2- 24 l 0.169(3) 0.483(6) 0.108(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ba2+ 2.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001282.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001282
loop_
_publ_author_name
'Mercey, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Insertion du lithium dans les oxydes de type A~3~ M~8~ O~21~: les
composes Li Ba M~3~ Ti~5~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 797
_journal_page_last 804
_journal_paper_doi 10.1016/0025-5408(78)90042-9
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'LI BA3 NB3 TI5 O21'
_chemical_formula_sum 'Ba3 Li Nb3 O21 Ti5'
_chemical_name_systematic
;
LITHIUM TRIBARIUM TRINIOBIUM PENTATITANIUM OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.072(4)
_cell_length_b 9.072(4)
_cell_length_c 11.670(8)
_cell_volume 831.8
_exptl_crystal_density_meas 5.08(5)
_refine_ls_R_factor_all 0.078
_cod_database_code 1001282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.25 1. 0 d
Ba1 Ba2+ 6 g 0.597(1) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.240(2) 0. 0.097(2) 0.75 0 d
Nb1 Nb5+ 12 k 0.240(2) 0. 0.097(2) 0.25 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.25 0 d
Nb2 Nb5+ 4 d 0.3333 0.6667 0. 0.75 0 d
O1 O2- 6 g 0.207(8) 0. 0.25 1. 0 d
O2 O2- 12 k 0.789(5) 0. 0.079(6) 1. 0 d
O3 O2- 24 l 0.167(2) 0.475(2) 0.102(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ba2+ 2.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001283.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001283.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001283
loop_
_publ_author_name
'Mercey, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Insertion du lithium dans les oxydes de type A~3~ M~8~ O~21~: les
composes Li Ba M~3~ Ti~5~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 797
_journal_page_last 804
_journal_paper_doi 10.1016/0025-5408(78)90042-9
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'LI BA3 TA3 TI5 O21'
_chemical_formula_sum 'Ba3 Li O21 Ta3 Ti5'
_chemical_name_systematic
;
LITHIUM TRIBARIUM TRITANTALUM PENTATITANIUM OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.062(4)
_cell_length_b 9.062(4)
_cell_length_c 11.679(8)
_cell_volume 830.6
_exptl_crystal_density_meas 6.3(5)
_refine_ls_R_factor_all 0.061
_cod_database_code 1001283
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.25 1. 0 d
Ba1 Ba2+ 6 g 0.596(2) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.246(2) 0. 0.093(1) 0.8333 0 d
Ta1 Ta5+ 12 k 0.246(2) 0. 0.093(1) 0.1667 0 d
Ta2 Ta5+ 4 d 0.3333 0.6667 0. 1. 0 d
O1 O2- 6 g 0.220(8) 0. 0.25 1. 0 d
O2 O2- 12 k 0.800(7) 0. 0.089(6) 1. 0 d
O3 O2- 24 l 0.172(4) 0.490(6) 0.106(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ba2+ 2.000
Ti4+ 4.000
Ta5+ 5.000
O2- -2.000
|
1001284.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001284
loop_
_publ_author_name
'Mercey, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Insertion du lithium dans les oxydes de type A~3~ M~8~ O~21~: les
composes Li Ba M~3~ Ti~5~ O~21~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 797
_journal_page_last 804
_journal_paper_doi 10.1016/0025-5408(78)90042-9
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'LI BA3 SB3 TI5 O21'
_chemical_formula_sum 'Ba3 Li O21 Sb3 Ti5'
_chemical_name_systematic
;
LITHIUM TRIBARIUM TRIANTIMONY(V) PENTATITANIUM OXIDE
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.978(4)
_cell_length_b 8.978(4)
_cell_length_c 11.815(8)
_cell_volume 824.8
_exptl_crystal_density_meas 5.5(5)
_refine_ls_R_factor_all 0.078
_cod_database_code 1001284
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.25 1. 0 d
Ba1 Ba2+ 6 g 0.595(1) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 k 0.246(3) 0. 0.093(2) 0.75 0 d
Sb1 Sb5+ 12 k 0.246(3) 0. 0.093(2) 0.25 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.25 0 d
Sb2 Sb5+ 4 d 0.3333 0.6667 0. 0.75 0 d
O1 O2- 6 g 0.218(7) 0. 0.25 1. 0 d
O2 O2- 12 k 0.823(8) 0. 0.086(4) 1. 0 d
O3 O2- 24 l 0.179(3) 0.496(4) 0.098(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ba2+ 2.000
Ti4+ 4.000
Sb5+ 5.000
O2- -2.000
|
1001285.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001285
loop_
_publ_author_name
'Hervieu, M'
'Germain, P'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Non-stoichiometric titanates ^ ^(a2-2x)(ba3x)(ti6-x) o13 ^ ^with a
tunnel structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 267
_journal_page_last 272
_journal_paper_doi 10.1016/0025-5408(79)90129-6
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'NA1.7 BA0.45 TI5.85 O13'
_chemical_formula_sum 'Ba0.45 Na1.7 O13 Ti5.85'
_chemical_name_systematic
;
SODIUM BARIUM TITANIUM OXIDE (1.7/.5/5.9/13)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 98.7
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.183
_cell_length_b 3.783
_cell_length_c 9.143
_cell_volume 519.1
_exptl_crystal_density_meas 3.8
_refine_ls_R_factor_all 0.085
_cod_original_formula_sum 'Ba.45 Na1.7 O13 Ti5.85'
_cod_database_code 1001285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 8 j 0.453 0.058 0.242 0.015 0 d
Ba1 Ba2+ 8 j 0.453 0.058 0.242 0.008 0 d
Na2 Na1+ 4 i 0.558 0. 0.483 0.82 0 d
Ba2 Ba2+ 4 i 0.558 0. 0.483 0.21 0 d
Ti1 Ti4+ 4 i 0.119 0. 0.097 0.975 0 d
Ti2 Ti4+ 4 i 0.17 0. 0.439 0.975 0 d
Ti3 Ti4+ 4 i 0.228 0. 0.771 0.975 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 i 0.238 0. 0.251 1. 0 d
O3 O2- 4 i 0.076 0. 0.266 1. 0 d
O4 O2- 4 i 0.292 0. 0.571 1. 0 d
O5 O2- 4 i 0.13 0. 0.604 1. 0 d
O6 O2- 4 i 0.361 0. 0.898 1. 0 d
O7 O2- 4 i 0.17 0. 0.919 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1001286.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001286
loop_
_publ_author_name
'Guillo, M'
'Mercey, B'
'Deschanvres, G'
_publ_section_title
;
Systemes Cu X (X = Cl, Br) - Hg S. Etude des composes Cu Hg S X (X =
Cl, Br)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 947
_journal_page_last 954
_journal_paper_doi 10.1016/0025-5408(79)90162-4
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'CU HG S CL'
_chemical_formula_sum 'Cl Cu Hg S'
_chemical_name_systematic 'COPPER(I) MERCURY SULFIDE CHLORIDE'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.844(5)
_cell_length_b 17.752(7)
_cell_length_c 4.095(2)
_cell_volume 715.6
_exptl_crystal_density_meas 6.2
_refine_ls_R_factor_all 0.09
_cod_database_code 1001286
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 c 0. 0.5 0. 1. 0 d
Hg2 Hg2+ 2 a 0. 0. 0. 1. 0 d
Hg3 Hg2+ 4 g 0.24(5) 0.641(7) 0. 1. 0 d
Cu1 Cu1+ 4 h 0.43(2) 0.33(3) 0.5 1. 0 d
Cu2 Cu1+ 4 h 0.08(4) 0.36(5) 0.5 1. 0 d
S1 S2- 4 g 0.50(4) 0.36(5) 0. 1. 0 d
S2 S2- 4 g .00(4) 0.36(5) 0. 1. 0 d
Cl1 Cl1- 4 h 0.26(9) 0.47(3) 0.5 1. 0 d
Cl2 Cl1- 4 h 0.25(9) 0.26(3) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu1+ 1.000
S2- -2.000
Cl1- -1.000
|
1001287.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001287.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001287
loop_
_publ_author_name
'Guillo, M'
'Mercey, B'
'Deschanvres, G'
_publ_section_title
;
Systemes Cu X (X = Cl, Br) - Hg S. Etude des composes Cu Hg S X (X =
Cl, Br)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 947
_journal_page_last 954
_journal_paper_doi 10.1016/0025-5408(79)90162-4
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'CU HG S BR'
_chemical_formula_sum 'Br Cu Hg S'
_chemical_name_systematic 'COPPER(I) MERCURY SULFIDE BROMIDE'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.045(6)
_cell_length_b 18.320(1)
_cell_length_c 4.128(2)
_cell_volume 759.7
_exptl_crystal_density_meas 6.6
_refine_ls_R_factor_all 0.08
_cod_database_code 1001287
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 c 0. 0.5 0. 1. 0 d
Hg2 Hg2+ 2 a 0. 0. 0. 1. 0 d
Hg3 Hg2+ 4 g 0.26(7) 0.638(9) 0. 1. 0 d
Cu1 Cu1+ 4 h 0.44(3) 0.34(4) 0.5 1. 0 d
Cu2 Cu1+ 4 h 0.06(3) 0.35(4) 0.5 1. 0 d
S1 S2- 4 g .00(3) 0.37(5) 0. 1. 0 d
S2 S2- 4 g 0.50(6) 0.37(5) 0. 1. 0 d
Br1 Br1- 4 h 0.25(3) 0.26(2) 0.5 1. 0 d
Br2 Br1- 4 h 0.25(3) 0.48(2) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu1+ 1.000
S2- -2.000
Br1- -1.000
|
1001288.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001288
loop_
_publ_author_name
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Une nouvelle structure hexagonale compacte ordonne: les oxydes (sn -
x3)~octa~ (M - Li)~tetra~ O~8~ avec X = Sn(Ti)+ M + Li et M = Zn, Mg
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1381
_journal_page_last 1389
_journal_paper_doi 10.1016/0025-5408(79)90079-5
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'LI1.6 ZN1.6 SN2.8 O8'
_chemical_formula_sum 'Li1.6 O8 Sn2.8 Zn1.6'
_chemical_name_systematic 'LITHIUM ZINC TIN OXIDE (1.6/1.6/2.8/8)'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.067(4)
_cell_length_b 6.067(4)
_cell_length_c 9.880(8)
_cell_volume 314.9
_refine_ls_R_factor_all 0.052
_cod_database_code 1001288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn4+ 2 b 0.3333 0.6667 0.497(2) 1. 0 d
Sn2 Sn4+ 6 c 0.169(1) -0.169(1) 0.221(1) 0.6 0 d
Zn1 Zn2+ 6 c 0.169(1) -0.169(1) 0.221(1) 0.2 0 d
Li1 Li1+ 6 c 0.169(1) -0.169(1) 0.221(1) 0.2 0 d
Zn2 Zn2+ 2 b 0.3333 0.6667 -0.083(4) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.541(20) 1. 0 d
O1 O2- 2 a 0. 0. 0.353(8) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.128(7) 1. 0 d
O3 O2- 6 c 0.478(6) -0.478(6) 0.378(8) 1. 0 d
O4 O2- 6 c 0.161(3) -0.161(3) 0.618(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Zn2+ 2.000
Li1+ 1.000
O2- -2.000
|
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