file_name
stringlengths
11
11
content
stringlengths
1.16k
56.6M
1000400.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000400.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_1000400 loop_ _publ_author_name 'Hemon-Ribaud, A' 'Crosnier-Lopez, M P' 'Fourquet, J L' 'Courbion, G' _publ_section_title ; On new fluorides with the jarlite-type structure: crystal structures of Na2 Sr7 Al6 F34, Na2 Sr6 Zn Fe6 F34 and Ba7 Ga6 (F, OH)32 . 2H2O ; _journal_coden_ASTM JFLCAR _journal_name_full 'Journal of Fluorine Chemistry' _journal_page_first 155 _journal_page_last 163 _journal_paper_doi 10.1016/0022-1139(93)03035-K _journal_volume 68 _journal_year 1994 _chemical_formula_structural '(Sr6.04 Na0.96) (Na Zn Fe6 F34)' _chemical_formula_sum 'F34 Fe6 Na1.96 Sr6.04 Zn' _chemical_name_systematic ; Strontium sodium zinc iron fluoride (6/2/1/6/34) ; _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 101.72(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.16699(300) _cell_length_b 11.013(1) _cell_length_c 15.090(2) _cell_volume 2630.7 _refine_ls_R_factor_all 0.067 _cod_database_code 1000400 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_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 Sr1 0.0103(6) 0.0012(7) -0.0013(5) 0.0127(6) -0.0009(7) 0.0184(7) Sr2 0.0159(7) 0.0003(6) 0.0035(5) 0.0094(6) 0.0023(6) 0.0228(7) Na1 0.0159(7) 0.0003(6) 0.0035(5) 0.0094(6) 0.0023(6) 0.0228(7) Sr3 0.0131(8) 0.0006(5) 0.0012(6) 0.0140(6) 0.0026(5) 0.0166(8) Na2 0.0131(8) 0.0006(5) 0.0012(6) 0.0140(6) 0.0026(5) 0.0166(8) Sr4 0.0139(8) 0.0001(5) 0.0014(6) 0.0153(7) 0.0012(5) 0.0147(8) Na3 0.0139(8) 0.0001(5) 0.0014(6) 0.0153(7) 0.0012(5) 0.0147(8) Fe1 0.0173(7) 0.0009(7) 0.0037(5) 0.0051(6) -0.0003(6) 0.0087(6) Fe2 0.0114(8) 0.0004(5) 0.0016(7) 0.0039(6) 0.0001(5) 0.0097(8) Fe3 0.0121(8) 0.0008(6) 0.0009(7) 0.0046(6) -0.0001(6) 0.0089(8) Zn1 0.0237(10) 0. 0.0045(8) 0.0171(10) 0. 0.0211(10) Na4 0.0202(35) -0.0001(41) -0.0004(27) 0.0249(38) -0.002(4) 0.0171(33) F1 0.0233(47) -0.0007(28) 0.0051(37) 0.0068(29) -0.0056(27) 0.0147(39) F2 0.0226(46) -0.0013(28) 0.0019(36) 0.0048(28) -0.0020(27) 0.0158(39) F3 0.0211(44) 0.0025(35) -0.0036(36) 0.0235(42) 0.0162(36) 0.0232(46) F4 0.0530(74) 0.0099(45) 0.0152(52) 0.0206(43) 0.0172(39) 0.0246(51) F5 0.0167(41) -0.0015(35) 0.0042(34) 0.0260(42) -0.0003(36) 0.0171(40) F6 0.0219(47) -0.0054(32) 0.0042(38) 0.0163(37) -0.0048(33) 0.0234(46) F7 0.0185(39) 0.0008(27) 0.0005(33) 0.0059(28) 0.0071(27) 0.0219(42) F8 0.0224(44) 0.0003(30) 0.0043(37) 0.0100(32) 0.0117(31) 0.0270(46) F9 0.0261(49) -0.0094(38) 0.0089(42) 0.0259(46) 0.0139(41) 0.0348(54) F10 0.0281(49) -0.0061(33) 0.0069(40) 0.0151(37) 0.0066(34) 0.0285(48) F11 0.0142(40) -0.0001(31) 0.0046(37) 0.0175(37) 0.0014(34) 0.0307(50) F12 0.0146(43) 0.0039(35) 0.0022(40) 0.0262(45) 0.0044(41) 0.0350(56) F13 0.0186(40) -0.0018(31) 0.0052(36) 0.0186(38) -0.0196(36) 0.0312(48) F14 0.0282(47) 0.0071(32) 0.0011(37) 0.0119(33) -0.0082(31) 0.0234(43) F15 0.0200(34) 0.0027(33) -0.0018(26) 0.0149(33) 0.0007(32) 0.0151(31) F16 0.0467(60) 0.0076(50) -0.0045(37) 0.0306(51) 0.0030(43) 0.0175(38) F17 0.0207(34) -0.0053(36) -0.0025(24) 0.0141(30) 0.0017(33) 0.0121(28) 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 a 0. 0. 0. 1. 0 d Sr2 Sr2+ 8 f 0.2578(1) -0.0050(1) 0.0503(1) 0.78(1) 0 d Na1 Na1+ 8 f 0.2578(1) -0.0050(1) 0.0503(1) 0.22(1) 0 d Sr3 Sr2+ 8 f 0.1516(1) 0.3120(1) 0.1517(1) 0.88(1) 0 d Na2 Na1+ 8 f 0.1516(1) 0.3120(1) 0.1517(1) 0.12(1) 0 d Sr4 Sr2+ 8 f 0.1500(1) 0.2969(1) 0.6505(1) 0.86(1) 0 d Na3 Na1+ 8 f 0.1500(1) 0.2969(1) 0.6505(1) 0.14(1) 0 d Fe1 Fe3+ 8 f 0.1661(1) 0.0047(2) 0.2661(1) 1. 0 d Fe2 Fe3+ 8 f 0.1042(1) 0.2433(2) 0.4037(1) 1. 0 d Fe3 Fe3+ 8 f 0.1099(1) 0.2509(2) 0.8966(1) 1. 0 d Zn1 Zn2+ 4 e 0. 0.4935(3) 0.25 1. 0 d Na4 Na1+ 4 b 0. 0.5 0. 1. 0 d F1 F1- 8 f 0.3843(6) 0.1283(7) 0.0110(6) 1. 0 d F2 F1- 8 f 0.3841(6) 0.1227(7) 0.5123(6) 1. 0 d F3 F1- 8 f 0.4167(6) 0.1474(9) 0.7001(7) 1. 0 d F4 F1- 8 f 0.4089(8) 0.1185(9) 0.1937(7) 1. 0 d F5 F1- 8 f 0.2789(6) 0.2432(9) 0.5912(7) 1. 0 d F6 F1- 8 f 0.2719(6) 0.2217(8) 0.0947(7) 1. 0 d F7 F1- 8 f 0.1276(6) 0.1360(7) 0.5093(6) 1. 0 d F8 F1- 8 f 0.1290(6) 0.1174(7) 0.9799(7) 1. 0 d F9 F1- 8 f 0.2407(7) 0.0955(9) 0.7127(7) 1. 0 d F10 F1- 8 f 0.2234(6) 0.1485(8) 0.2418(7) 1. 0 d F11 F1- 8 f 0.0112(6) 0.2285(8) 0.0935(7) 1. 0 d F12 F1- 8 f 0.0056(6) 0.2252(9) 0.6098(8) 1. 0 d F13 F1- 8 f 0.0945(6) 0.0972(8) 0.3284(7) 1. 0 d F14 F1- 8 f 0.1140(6) 0.1470(7) 0.7906(6) 1. 0 d F15 F1- 8 f 0.2527(5) -0.0067(8) 0.3769(5) 1. 0 d F16 F1- 8 f 0.0972(7) 0.0151(11) 0.1504(6) 1. 0 d F17 F1- 8 f 0.4380(5) 0.0002(8) 0.3526(5) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Na1+ 1.000 Fe3+ 3.000 Zn2+ 2.000 F1- -1.000
1000401.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000401.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_1000401 loop_ _publ_author_name 'Fourquet, J-L' 'Renou, M-F' 'De Pape, R' _publ_section_title ; La reaction d'echange topotactique Li Nb O3 -> H Nb O3 en milieu acide ; _journal_coden_ASTM RVCMA8 _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 383 _journal_page_last 390 _journal_volume 21 _journal_year 1984 _chemical_formula_structural 'H Nb O3' _chemical_formula_sum 'H Nb O3' _chemical_name_systematic 'Niobic acid' _space_group_IT_number 204 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 204 _symmetry_space_group_name_Hall '-I 2 2 3' _symmetry_space_group_name_H-M 'I m -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.645(2) _cell_length_b 7.645(2) _cell_length_c 7.645(2) _cell_volume 446.8 _cod_database_code 1000401 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z -x,y,-z -x,-y,z y,z,x -y,-z,x y,-z,-x -y,z,-x z,x,y -z,x,-y -z,-x,y z,-x,-y -x,-y,-z -x,y,z x,-y,z x,y,-z -y,-z,-x y,z,-x -y,z,x y,-z,x -z,-x,-y z,-x,y z,x,-y -z,x,y 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+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+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-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-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-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 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 c 0.25 0.25 0.25 1. 0 d O1 O2- 24 g 0. 0.189(2) 0.289(3) 1. 0 d H1 H1+ 24 g 0. 0.060(21) 0.304(27) 0.17 0 d H2 H1+ 24 g 0. 0.196 0.44 0.17 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 5.000 O2- -2.000 H1+ 1.000
1000402.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000402.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_1000402 loop_ _publ_author_name 'Laligant, Y' 'Pannetier, J' 'Labbe, P' 'Ferey, G' _publ_section_title ; A new refinement of the crystal structure of the inverse Weberite Fe2 F5 (H2 O)2 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 274 _journal_page_last 277 _journal_paper_doi 10.1016/0022-4596(86)90240-9 _journal_volume 62 _journal_year 1986 _chemical_formula_structural 'Fe2 F5 (H2 O)2' _chemical_formula_sum 'F5 Fe2 H4 O2' _chemical_name_systematic 'Iron iron(III) fluoride dihydrate' _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.477(1) _cell_length_b 10.862(2) _cell_length_c 6.652(1) _cell_volume 540.2 _exptl_crystal_density_meas 2.95 _refine_ls_R_factor_all 0.029 _cod_original_formula_sum 'H4 F5 Fe2 O2' _cod_database_code 1000402 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 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-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,-y,1/2+z 1/2-x,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 Fe1 0.0081(5) 0. 0. 0.0103(6) -0.0031(6) 0.0172(7) Fe2 0.0057(4) 0. -0.0012(5) 0.0075(5) 0. 0.0151(7) F1 0.0121(11) -0.0044(9) 0.0015(10) 0.0167(12) -0.0083(12) 0.0273(16) F2 0.0061(20) 0. 0. 0.0201(26) 0. 0.0205(29) O1 0.0205(21) 0. 0. 0.0354(27) 0.0059(22) 0.0154(27) 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 Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d F1 F1- 16 j 0.2024(3) 0.1252(2) 0.0544(4) 1. 0 d F2 F1- 4 e 0. 0.25 0.3343(8) 1. 0 d O1 O2- 8 h 0.5 0.5690(5) 0.2034(8) 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000403.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000403.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_1000403 loop_ _publ_author_name 'Renaudin, J' 'Laligant, Y' 'Samouel, M' 'de Kozak, A' 'Ferey, G' _publ_section_title ; Complex copper(II) fluorides III. Crystal structure of Ba2 Cu V2 F12; A new bidimensional M X4 network ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 158 _journal_page_last 163 _journal_paper_doi 10.1016/0022-4596(86)90226-4 _journal_volume 62 _journal_year 1986 _chemical_formula_structural 'Ba2 V (Cu V) F12' _chemical_formula_sum 'Ba2 Cu F12 V2' _chemical_name_systematic 'Barium vanadium copper fluoride (2/2/1/12)' _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 65.05(1) _cell_angle_beta 70.26(2) _cell_angle_gamma 73.19(2) _cell_formula_units_Z 1 _cell_length_a 5.365(1) _cell_length_b 6.950(1) _cell_length_c 7.433(1) _cell_volume 233.0 _exptl_crystal_density_meas 4.65 _refine_ls_R_factor_all 0.0327 _cod_database_code 1000403 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-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 Ba1 0.0170(1) -0.0087(1) -0.0020(1) 0.0141(1) -0.0024(1) 0.0164(1) V1 0.0096(3) -0.0046(3) -0.0028(3) 0.0084(3) -0.0006(2) 0.0113(3) Cu1 0.0116(2) -0.0043(2) -0.0027(2) 0.0089(2) 0.0003(2) 0.0101(2) V2 0.0116(2) -0.0043(2) -0.0027(2) 0.0089(2) 0.0003(2) 0.0101(2) F1 0.0289(14) -0.0109(10) -0.0052(10) 0.0197(11) -0.0039(10) 0.0170(11) F2 0.0222(12) -0.0063(9) -0.0088(10) 0.0091(9) 0.0002(8) 0.0213(12) F3 0.0147(10) -0.0061(9) -0.0029(9) 0.0175(11) -0.0013(9) 0.0183(12) F4 0.0199(11) -0.0081(8) 0.0001(8) 0.0172(10) -0.0046(9) 0.0121(10) F5 0.0162(11) -0.0200(13) -0.0079(10) 0.0404(17) 0.0038(10) 0.0248(14) F6 0.0159(10) -0.0069(9) -0.0045(8) 0.0202(11) 0.0047(9) 0.0134(10) 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+ 2 i 0.7075(1) 0.7968(1) 0.7641(1) 1. 0 d V1 V3+ 1 h 0.5 0.5 0.5 1. 0 d Cu1 Cu2+ 2 i 0.0522(1) 0.7753(1) 0.1679(1) 0.5 0 d V2 V3+ 2 i 0.0522(1) 0.7753(1) 0.1679(1) 0.5 0 d F1 F1- 2 i 0.1730(6) 0.6542(4) 0.9626(4) 1. 0 d F2 F1- 2 i 0.4649(5) 0.7813(4) 0.4946(4) 1. 0 d F3 F1- 2 i 0.1236(5) 0.4870(4) 0.6513(4) 1. 0 d F4 F1- 2 i 0.0224(5) 0.0950(4) 0.6419(4) 1. 0 d F5 F1- 2 i 0.2517(6) 0.0363(5) 0.9542(5) 1. 0 d F6 F1- 2 i 0.6039(5) 0.3894(5) 0.7616(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 V3+ 3.000 Cu2+ 2.000 F1- -1.000
1000404.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000404.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_1000404 loop_ _publ_author_name 'Laligant, Y' 'Leblanc, M' 'Pannetier, J' 'Ferey, G' _publ_section_title ; Ordered magnetic frustration: IV. The two magnetic structures of the inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of the frustration character ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 1081 _journal_page_last 1095 _journal_paper_doi 10.1088/0022-3719/19/8/007 _journal_volume 19 _journal_year 1986 _chemical_formula_structural 'Fe2 F5 (H2 O)2' _chemical_formula_sum 'F5 Fe2 H4 O2' _chemical_name_systematic 'Iron Iron(III) pentafluoride dihydrate' _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.472(1) _cell_length_b 10.928(1) _cell_length_c 6.606(2) _cell_volume 539.4 _refine_ls_R_factor_all 0.0568 _cod_original_formula_sum 'H4 F5 Fe2 O2' _cod_database_code 1000404 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 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-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,-y,1/2+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 Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d F1 F1- 16 j 0.2032(3) 0.1266(2) 0.0511(3) 1. 0 d F2 F1- 4 e 0. 0.25 0.3364(6) 1. 0 d O1 O2- 8 h 0.5 0.5659(4) 0.1962(5) 1. 0 d H1 H1+ 16 j 0.3954(5) 0.5875(4) 0.1242(5) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000405.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000405.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_1000405 loop_ _publ_author_name 'Laligant, Y' 'Leblanc, M' 'Pannetier, J' 'Ferey, G' _publ_section_title ; Ordered magnetic frustration: IV. The two magnetic structures of the inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of the frustration character ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 1081 _journal_page_last 1095 _journal_paper_doi 10.1088/0022-3719/19/8/007 _journal_volume 19 _journal_year 1986 _chemical_formula_structural 'Fe2 F5 (H2 O)2' _chemical_formula_sum 'F5 Fe2 H4 O2' _chemical_name_systematic 'Iron Iron(III) pentafluoride dihydrate' _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.469(1) _cell_length_b 10.927(1) _cell_length_c 6.602(2) _cell_volume 538.8 _refine_ls_R_factor_all 0.0651 _cod_original_formula_sum 'H4 F5 Fe2 O2' _cod_database_code 1000405 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 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-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,-y,1/2+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 Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d F1 F1- 16 j 0.2034(3) 0.1257(3) 0.0496(1) 1. 0 d F2 F1- 4 e 0. 0.25 0.3368(2) 1. 0 d O1 O2- 8 h 0.5 0.5658(4) 0.1994(2) 1. 0 d H1 H1+ 16 j 0.3941(7) 0.5878(7) 0.1188(8) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000406.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000406.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_1000406 loop_ _publ_author_name 'Laligant, Y' 'Leblanc, M' 'Pannetier, J' 'Ferey, G' _publ_section_title ; Ordered magnetic frustration: IV. The two magnetic structures of the inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of the frustration character ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 1081 _journal_page_last 1095 _journal_paper_doi 10.1088/0022-3719/19/8/007 _journal_volume 19 _journal_year 1986 _chemical_formula_structural 'Fe2 F5 (H2 O)2' _chemical_formula_sum 'F5 Fe2 H4 O2' _chemical_name_systematic 'Iron Iron(III) pentafluoride dihydrate' _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.470(1) _cell_length_b 10.930(1) _cell_length_c 6.603(1) _cell_volume 539.1 _refine_ls_R_factor_all 0.0417 _cod_original_formula_sum 'H4 F5 Fe2 O2' _cod_database_code 1000406 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 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-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,-y,1/2+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 Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d F1 F1- 16 j 0.2029(2) 0.1252(7) 0.0507(1) 1. 0 d F2 F1- 4 e 0. 0.25 0.3347(2) 1. 0 d O1 O2- 8 h 0.5 0.5653(4) 0.1974(2) 1. 0 d H1 H1+ 16 j 0.3933(3) 0.5871(3) 0.1207(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000407.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000407.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_1000407 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Tl Al F4: DSC investigations and structures determinations by neutron powder profile refinement ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 2885 _journal_page_last 2900 _journal_paper_doi 10.1088/0022-3719/20/19/014 _journal_volume 20 _journal_year 1987 _chemical_formula_structural 'Tl (Al F4)' _chemical_formula_sum 'Al F4 Tl' _chemical_name_systematic 'Thallium tetrafluoroaluminate - II' _space_group_IT_number 140 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 140 _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.1418(1) _cell_length_b 5.1418(1) _cell_length_c 12.8070(2) _cell_volume 338.6 _refine_ls_R_factor_all 0.0298 _cod_database_code 1000407 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z x,-y,1/2+z -x,y,1/2+z -y,x,z y,-x,z y,x,1/2+z -y,-x,1/2+z -x,-y,-z x,y,-z -x,y,1/2-z x,-y,1/2-z y,-x,-z -y,x,-z -y,-x,1/2-z y,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,z 1/2-x,1/2+y,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,z 1/2-y,1/2-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,-z 1/2+x,1/2-y,-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,-z 1/2+y,1/2+x,-z loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 Tl1 2.87(3) 0. 0. 2.87 0. 4.28(7) Al1 0.43(6) 0. 0. 0.43 0. 1.2(1) F1 1.32(3) -0.69(4) 0. 1.32 0. 4.47(7) F2 3.13(4) 0. 0. 3.13 0. 1.44(6) 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 b 0. 0.5 0.25 1. 0 d Al1 Al3+ 4 c 0. 0. 0. 1. 0 d F1 F1- 8 h 0.2763(1) 0.2237(1) 0. 1. 0 d F2 F1- 8 f 0. 0. 0.1371(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 Al3+ 3.000 F1- -1.000
1000408.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000408.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_1000408 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Tl Al F4: DSC investigations and structures determinations by neutron powder profile refinement ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 2885 _journal_page_last 2900 _journal_paper_doi 10.1088/0022-3719/20/19/014 _journal_volume 20 _journal_year 1987 _chemical_formula_structural 'Tl (Al F4)' _chemical_formula_sum 'Al F4 Tl' _chemical_name_systematic 'Thallium tetrafluoroaluminate - III' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 90.119(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.1376(2) _cell_length_b 5.1301(1) _cell_length_c 12.7822(3) _cell_volume 336.9 _refine_ls_R_factor_all 0.0365 _cod_database_code 1000408 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,y,-z -x,-y,-z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2-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 Tl1 Tl1+ 4 e 0.25 0.092(6) 0.5 1. 0 d Al1 Al3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 8 f 0.2738(7) 0.2236(6) 0.0092(2) 1. 0 d F2 F1- 8 f -0.001(1) -0.0295(6) 0.1369(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 Al3+ 3.000 F1- -1.000
1000409.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000409.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_1000409 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Tl Al F4: DSC investigations and structures determinations by neutron powder profile refinement ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 2885 _journal_page_last 2900 _journal_paper_doi 10.1088/0022-3719/20/19/014 _journal_volume 20 _journal_year 1987 _chemical_formula_structural 'Tl (Al F4)' _chemical_formula_sum 'Al F4 Tl' _chemical_name_systematic 'Thallium tetrafluoroaluminate - III' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 90.289(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.1138(2) _cell_length_b 5.0912(2) _cell_length_c 12.6878(6) _cell_volume 330.3 _refine_ls_R_factor_all 0.0454 _cod_database_code 1000409 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,y,-z -x,-y,-z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2-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 Tl1 Tl1+ 4 e 0.25 0.0110(3) 0.5 1. 0 d Al1 Al3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 8 f 0.2764(8) 0.222(1) 0.0167(4) 1. 0 d F2 F1- 8 f -0.001(1) -0.0555(7) 0.1371(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 Al3+ 3.000 F1- -1.000
1000410.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000410.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_1000410 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Tl Al F4: DSC investigations and structures determinations by neutron powder profile refinement ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 2885 _journal_page_last 2900 _journal_paper_doi 10.1088/0022-3719/20/19/014 _journal_volume 20 _journal_year 1987 _chemical_formula_structural 'Tl (Al F4)' _chemical_formula_sum 'Al F4 Tl' _chemical_name_systematic 'Thallium tetrafluoroaluminate - III' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 90.355(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.1010(3) _cell_length_b 5.0745(3) _cell_length_c 12.6324(7) _cell_volume 327.0 _refine_ls_R_factor_all 0.0463 _cod_database_code 1000410 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,y,-z -x,-y,-z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2-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 Tl1 Tl1+ 4 e 0.25 0.0132(5) 0.5 1. 0 d Al1 Al3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 8 f 0.2757(8) 0.2223(8) 0.0195(3) 1. 0 d F2 F1- 8 f -0.003(1) -0.0619(6) 0.1376(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 Al3+ 3.000 F1- -1.000
1000411.cif
#------------------------------------------------------------------------------ #$Date: 2017-09-02 15:02:44 +0300 (Sat, 02 Sep 2017) $ #$Revision: 200126 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000411.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_1000411 loop_ _publ_author_name 'de Kozak, A.' 'Samouel, M.' 'Renaudin, J.' 'Ferey, G.' _publ_section_title ; Fluorures complexes de cuivre II. V. Structure cristalline de \a-Ba~2~Cu~5~F~14~ ; _journal_coden_ASTM RVCMA8 _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 352 _journal_page_last 361 _journal_volume 23 _journal_year 1986 _chemical_formula_structural 'Ba2 Cu5 F14' _chemical_formula_sum 'Ba2 Cu5 F14' _chemical_name_systematic 'Dibarium pentacopper fluoride - \a' _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 117.10(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.170(2) _cell_length_b 6.652(1) _cell_length_c 10.328(1) _cell_volume 1111.3 _refine_ls_R_factor_all 0.058 _cod_database_code 1000411 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_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 Ba1 0.0159(5) 0.0003(2) 0.0104(4) 0.0043(5) -0.0009(2) 0.0164(5) Cu1 0.0135(8) 0.0015(4) 0.0117(6) 0.0046(7) 0.0008(4) 0.0140(8) Cu2 0.0139(8) 0.0003(4) 0.0112(6) 0.0023(7) 0.0007(4) 0.0158(8) Cu3 0.0108(10) 0. 0.0093(8) 0.0040(9) 0. 0.0133(10) F1 0.0288(39) 0.0015(28) 0.0198(34) 0.0086(30) 0.0001(28) 0.0255(40) F2 0.0132(32) -0.0064(23) 0.0079(29) 0.0041(27) -0.0038(26) 0.0238(37) F3 0.0229(38) -0.0022(24) 0.0105(31) 0.0049(30) -0.0018(23) 0.0176(36) F4 0.0116(34) 0.0025(23) 0.0095(29) 0.0155(36) 0.0010(24) 0.0160(37) F5 0.0159(33) 0.0009(25) 0.0108(29) 0.0055(30) 0.0008(25) 0.0222(37) F6 0.0320(44) 0.0001(25) 0.0266(37) 0.0010(28) 0.0003(26) 0.0305(41) F7 0.0145(33) 0.0026(27) 0.0196(31) 0.0269(39) 0.0019(30) 0.0230(38) 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+ 8 f 0.1641(1) 0.6148(1) 0.1300(1) 1. 0 d Cu1 Cu2+ 8 f 0.1749(1) 0.1180(2) 0.9914(2) 1. 0 d Cu2 Cu2+ 8 f 0.0359(1) 0.1418(2) 0.1407(2) 1. 0 d Cu3 Cu2+ 4 e 0. 0.6456(3) 0.25 1. 0 d F1 F1- 8 f 0.9675(5) 0.4289(10) 0.3567(8) 1. 0 d F2 F1- 8 f 0.8912(4) 0.3478(10) 0.6030(8) 1. 0 d F3 F1- 8 f 0.7762(5) 0.1435(9) 0.6356(8) 1. 0 d F4 F1- 8 f 0.9252(5) 0.1306(9) 0.1165(8) 1. 0 d F5 F1- 8 f 0.7505(4) 0.0822(9) 0.8970(8) 1. 0 d F6 F1- 8 f 0.9654(5) 0.1480(9) 0.8727(9) 1. 0 d F7 F1- 8 f 0.8590(5) 0.1564(11) 0.3570(8) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Cu2+ 2.000 F1- -1.000
1000412.cif
#------------------------------------------------------------------------------ #$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $ #$Revision: 200452 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000412.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_1000412 loop_ _publ_author_name 'Fourquet, J L' 'Plet, F' 'De Pape, R' _publ_section_title ; La structure cristalline de (C (N H2)3)2 Al F5 (H2 O)2 ; _journal_coden_ASTM RVCMA8 _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 183 _journal_page_last 190 _journal_volume 23 _journal_year 1986 _chemical_formula_structural '(C (N H2)3)2 Al F5 (H2 O)2' _chemical_formula_sum 'C2 H16 Al F5 N6 O2' _chemical_name_systematic ; Diguanidinium aluminium pentafluoride dihydrate ; _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 20.04999(1000) _cell_length_b 7.291(5) _cell_length_c 7.834(5) _cell_volume 1145.2 _exptl_crystal_density_meas 1.64 _refine_ls_R_factor_all 0.032 _cod_depositor_comments ; Removing dummy H atoms since the hydrogen atoms they represent are already marked using the _atom_site_attached_hydrogens data item. Antanas Vaitkus, 2017-09-11 Correcting the _chemical_formula_sum data item value by changing it from 'Al F5 H16 N6 O2' to 'C2 H16 Al F5 N6 O2'. Antanas Vaitkus, 2017-09-11 ; _cod_original_formula_sum 'H16 Al F5 N6 O2' _cod_database_code 1000412 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_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 Al1 0.0296(65) 0. -0.0016(51) 0.0165(46) 0. 0.0387(69) F1 0.0549(85) -0.0136(62) -0.0133(60) 0.0278(61) -0.0086(54) 0.0329(61) F2 0.0578(136) 0. 0.0038(95) 0.0281(89) 0. 0.0298(103) F3 0.0490(84) 0.0045(67) 0.0032(66) 0.0333(69) -0.0089(65) 0.0510(71) O1 0.0212(131) 0. 0.0032(100) 0.0462(120) 0. 0.0205(110) N1 0.0355(129) 0.0195(92) 0.0004(99) 0.0316(101) -0.0081(112) 0.0754(121) N2 0.0418(220) 0. 0.0124(141) 0.0659(177) 0. 0.0229(152) N3 0.0363(125) 0.0105(104) -0.0031(90) 0.0296(91) -0.0081(84) 0.0375(111) N4 0.0501(173) 0. 0.0019(133) 0.0398(146) 0. 0.0064(145) O2 0.0411(135) 0. -0.0099(136) 0.0468(123) 0. 0.0653(146) 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 Al1 Al3+ 4 c 0.0690(5) 0.25 0.8596(12) 1. 0 d F1 F1- 8 d 0.0088(5) 0.0753(15) 0.8128(10) 1. 0 d F2 F1- 4 c 0.0984(7) 0.25 0.6415(17) 1. 0 d F3 F1- 8 d 0.1281(5) 0.0761(12) 0.9209(11) 1. 0 d O1 O2- 4 c 0.0374(8) 0.25 0.1013(18) 1. 2 d C1 C4+ 4 c 0.2842(14) 0.25 0.7049(36) 1. 0 d N1 N3- 8 d 0.2532(7) 0.4120(22) 0.7453(23) 1. 2 d N2 N3- 4 c 0.3437(12) 0.25 0.6204(25) 1. 2 d C2 C4+ 4 c 0.4098(13) 0.25 0.056(3) 1. 0 d N3 N3- 8 d 0.4252(7) 0.0907(19) -0.0264(18) 1. 2 d N4 N3- 4 c 0.3806(11) 0.25 0.2125(23) 1. 2 d O2 O2- 4 c 0.1672(9) 0.25 0.2826(23) 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 F1- -1.000 O2- -2.000 C4+ 4.000 N3- -3.000
1000413.cif
#------------------------------------------------------------------------------ #$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $ #$Revision: 278158 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000413.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_1000413 loop_ _publ_author_name 'Fourquet, J L' 'Plet, F' 'Calage, Y' 'DePape, R' _publ_section_title ; Crystal structure and magnetic characterization of (C (N H2)3)3 Fe F6 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 76 _journal_page_last 80 _journal_paper_doi 10.1016/0022-4596(87)90012-0 _journal_volume 69 _journal_year 1987 _chemical_formula_structural '(C (N H2)3)3 (Fe F6)' _chemical_formula_sum 'C3 H18 F6 Fe N9' _chemical_name_systematic 'Triguanidinium hexafluoroferrate(III)' _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.130(5) _cell_length_b 14.130(5) _cell_length_c 14.130(5) _cell_volume 2821.2 _exptl_crystal_density_meas 1.64(0) _refine_ls_R_factor_all 0.0409 _cod_original_formula_sum 'H18 F6 Fe N9' _cod_database_code 1000413 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z y,z,x 1/2-y,-z,1/2+x 1/2+y,1/2-z,-x -y,1/2+z,1/2-x z,x,y -z,1/2+x,1/2-y 1/2-z,-x,1/2+y 1/2+z,1/2-x,-y -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z -y,-z,-x 1/2+y,z,1/2-x 1/2-y,1/2+z,x y,1/2-z,1/2+x -z,-x,-y z,1/2-x,1/2+y 1/2+z,x,1/2-y 1/2-z,1/2+x,y 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 C1 0.0224(51) -0.0078(92) -0.0005(33) 0.0290(41) 0.0110(73) 0.0420(51) Fe1 0.0242(42) 0.0012(10) 0.0012(10) 0.0242(42) 0.0012(10) 0.0242(42) Fe2 0.0071(25) .0000(8) .0000(8) 0.0071(25) .0000(8) 0.0071(25) F1 0.0163(40) 0.0046(32) -0.0005(29) 0.0344(35) -0.0046(39) 0.0284(41) F2 0.0292(32) 0.0037(33) -0.0059(41) 0.0161(40) 0.0009(31) 0.0292(37) N1 0.0372(68) 0.0079(42) 0.0066(45) 0.0142(53) 0.0001(47) 0.0479(55) N2 0.0200(33) 0.0128(71) 0.0026(33) 0.0362(39) 0.0017(61) 0.0617(63) N3 0.0353(64) -0.0083(40) -0.0005(45) 0.0264(59) -0.0055(43) 0.0494(62) 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 C1 C4+ 24 d 0.2648(5) 0.2511(9) 0.0263(6) 1. 0 d Fe1 Fe3+ 4 b 0.5 0.5 0.5 1. 0 d Fe2 Fe3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 24 d 0.8670(5) 0.0267(6) 0.4795(5) 1. 0 d F2 F1- 24 d 0.5286(5) 0.3683(5) 0.0237(5) 1. 0 d N1 N3- 24 d 0.2179(6) 0.3319(6) 0.0385(7) 1. 0 d N2 N3- 24 d 0.3600(5) 0.2532(8) 0.0231(6) 1. 0 d N3 N3- 24 d 0.2199(6) 0.1692(7) 0.0153(6) 1. 0 d H1 H1+ 24 d 0.2649 0.3847 0.0199 1. 0 d H2 H1+ 24 d 0.1433 0.337 0.0194 1. 0 d H3 H1+ 24 d 0.1451 0.1705 0.0028 1. 0 d H4 H1+ 24 d 0.2604 0.1178 -0.0178 1. 0 d H5 H1+ 24 d 0.3852 0.1848 0.0107 1. 0 d H6 H1+ 24 d 0.3883 0.317 0.0041 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number C4+ 4.000 Fe3+ 3.000 F1- -1.000 N3- -3.000 H1+ 1.000
1000414.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000414.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_1000414 loop_ _publ_author_name 'Odier, P' 'Leblanc, M' 'Choisnet, J' _publ_section_title ; Structural characterization of an orthorhombic form of La Ni O4 ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 787 _journal_page_last 796 _journal_paper_doi 10.1016/0025-5408(86)90163-7 _journal_volume 21 _journal_year 1986 _chemical_formula_structural 'La2 (Ni O4)' _chemical_formula_sum 'La2 Ni O4' _chemical_name_systematic 'Dilanthanum niccolate' _space_group_IT_number 50 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2 2 -1bc' _symmetry_space_group_name_H-M 'P n c b :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.468(2) _cell_length_b 5.535(2) _cell_length_c 12.547(3) _cell_volume 379.7 _refine_ls_R_factor_all 0.034 _cod_original_sg_symbol_H-M 'P n c b S' _cod_database_code 1000414 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 -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 La1 La3+ 4 g 0. 0. 0.3774(9) 1. 0 d La2 La3+ 4 h 0.5 0. 0.1367(8) 1. 0 d Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d Ni2 Ni2+ 2 c 0.5 0. 0.5 1. 0 d O1 O2- 4 g 0. 0. 0.195(2) 1. 0 d O2 O2- 4 h 0.5 0. 0.326(1) 1. 0 d O3 O2- 8 m 0.226(3) 0.250(8) 0.007(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Ni2+ 2.000 O2- -2.000
1000415.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000415.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_1000415 loop_ _publ_author_name 'Martin, C' 'Hervieu, M' 'Van Tendeloo, G' 'Goutenoire, F' 'Michel, C' 'Maignan, A' 'Raveau, B' _publ_section_title ; A mercury based cuprate with the 2212 structure: Hg2-x (Cu, Pr)x Ba2 Pr Cu2 O8-d ; _journal_coden_ASTM SSCOA4 _journal_issue 1 _journal_name_full 'Solid State Communications' _journal_page_first 53 _journal_page_last 56 _journal_paper_doi 10.1016/0038-1098(94)00722-5 _journal_volume 93 _journal_year 1995 _chemical_formula_structural '(Hg1.5 Pr0.3 Cu0.2) Ba2 Pr Cu2 O8' _chemical_formula_sum 'Ba2 Cu2.2 Hg1.5 O8 Pr1.3' _chemical_name_systematic ; Mercury barium praseodymium copper oxide (1.5/2/1.3/2.2/8) ; _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 2 _cell_length_a 3.9236(1) _cell_length_b 3.9236(1) _cell_length_c 28.993(1) _cell_volume 446.3 _refine_ls_R_factor_all 0.068 _cod_database_code 1000415 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 Hg1 Hg2+ 4 e 0.5 0.5 0.2136(1) 0.75 0 d Pr1 Pr2+ 4 e 0.5 0.5 0.2136(1) 0.15 0 d Cu1 Cu2+ 4 e 0.5 0.5 0.2136(1) 0.1 0 d Cu2 Cu2+ 4 e 0.5 0.5 0.0613(2) 1. 0 d Ba1 Ba2+ 4 e 0. 0. 0.1262(1) 1. 0 d Pr2 Pr3+ 2 a 0. 0. 0. 1. 0 d O1 O2- 8 g 0. 0.5 0.0554(6) 1. 0 d O2 O2- 4 e 0.5 0.5 0.150(1) 1. 0 d O3 O2- 4 e 0.5 0.5 0.285(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Hg2+ 2.000 Pr2+ 2.000 Cu2+ 2.000 Ba2+ 2.000 Pr3+ 3.000 O2- -2.000
1000416.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000416.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_1000416 loop_ _publ_author_name 'Goutenoire, F' 'Caignaert, V' 'Hervieu, M' 'Raveau, B' _publ_section_title ; The calcium thallate Ca3 Tl4 O9, an intergrowth of the Ca Tl2 O4 and Ca2 Tl2 O5 structures, member n=1.5 of the series Can Tl2 On+3 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 134 _journal_page_last 141 _journal_paper_doi 10.1016/0022-4596(95)80020-P _journal_volume 119 _journal_year 1995 _chemical_formula_structural 'Ca3.06 Tl3.94 O9' _chemical_formula_sum 'Ca3.06 O9 Tl3.94' _chemical_name_systematic 'Calcium thallium(III) oxide (3.1/3.9/9)' _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 102.88(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.118(3) _cell_length_b 3.341(1) _cell_length_c 12.287(3) _cell_volume 444.9 _refine_ls_R_factor_all 0.094 _cod_database_code 1000416 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 Tl1 Tl3+ 2 a 0. 0. 0. 1. 0 d Tl2 Tl3+ 4 i 0.1505(2) 0. 0.5632(2) 1. 0 d Ca1 Ca2+ 4 i 0.2383(4) 0. 0.8707(6) 0.53(1) 0 d Tl3 Tl3+ 4 i 0.2383(4) 0. 0.8707(6) 0.47(1) 0 d Ca2 Ca2+ 4 i 0.5499(9) 0. 0.289(1) 1. 0 d O1 O2- 4 i 0.127(3) 0. 0.159(3) 1. 0 d O2 O2- 4 i 0.369(3) 0. 0.044(3) 1. 0 d O3 O2- 4 i 0.198(3) 0. 0.390(3) 1. 0 d O4 O2- 4 i 0.098(3) 0. 0.720(2) 1. 0 d O5 O2- 2 d 0.5 0. 0.5 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Tl3+ 3.000 Ca2+ 2.000 O2- -1.993
1000417.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000417.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_1000417 loop_ _publ_author_name 'Hemon, A' 'Courbion, G' _publ_section_title ; The Na F - Ca F2 - Al F3 system: structures of $-beta- Na Ca Al F6 and Na4 Ca4 Al7 F33 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 153 _journal_page_last 164 _journal_paper_doi 10.1016/0022-4596(90)90194-3 _journal_volume 84 _journal_year 1990 _chemical_formula_structural 'Na Ca (Al F5) F' _chemical_formula_sum 'Al Ca F6 Na' _chemical_name_systematic ; Sodium calcium pentafluoroaluminate fluoride - $-beta ; _space_group_IT_number 150 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 150 _symmetry_space_group_name_Hall 'P 3 2"' _symmetry_space_group_name_H-M 'P 3 2 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 8.9295(9) _cell_length_b 8.9295(9) _cell_length_c 5.0642(2) _cell_volume 349.7 _exptl_crystal_density_meas 2.88 _refine_ls_R_factor_all 0.032 _cod_database_code 1000417 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z y,x,-z -x,y-x,-z x-y,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 3 e 0.3720(3) 0. 0. 1. 0 d Na1 Na1+ 3 f 0.7145(6) 0. 0.5 1. 0 d Al1 Al3+ 1 a 0. 0. 0. 1. 0 d Al2 Al3+ 2 d 0.3333 0.6667 0.499(1) 1. 0 d F1 F1- 6 g 0.9136(5) 0.1041(6) 0.796(1) 1. 0 d F2 F1- 6 g 0.5541(5) 0.4101(6) 0.703(1) 1. 0 d F3 F1- 6 g 0.2517(6) 0.7771(7) 0.703(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Na1+ 1.000 Al3+ 3.000 F1- -1.000
1000418.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000418.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_1000418 loop_ _publ_author_name 'Hemon, A' 'Courbion, G' _publ_section_title ; The Na F - Ca F2 - Al F3 system: structures of $-beta- Na Ca Al F6 and Na4 Ca4 Al7 F33 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 153 _journal_page_last 164 _journal_paper_doi 10.1016/0022-4596(90)90194-3 _journal_volume 84 _journal_year 1990 _chemical_formula_structural 'Na4.032 Ca4 Al7 F33' _chemical_formula_sum 'Al7 Ca4 F33 Na4.032' _chemical_name_systematic ; Sodium calcium aluminium fluoride (4.03/4/7/33) ; _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 10.781(3) _cell_length_b 10.781(3) _cell_length_c 10.781(3) _cell_volume 1253.1 _exptl_crystal_density_meas 2.83 _refine_ls_R_factor_all 0.051 _cod_database_code 1000418 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_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 Na1 0.0208(19) 0. 0. 0.0254(14) 0. 0.0254(14) Ca1 0.0109(3) 0.0001(3) 0.0001(3) 0.0109(3) 0.0001(3) 0.0109(3) Al1 0.0082(7) 0. 0. 0.0082(7) 0. 0.0082(7) Al2 0.0085(8) 0. 0. 0.0097(5) 0. 0.0097(5) F1 0.0108(25) 0. 0. 0.0376(19) 0. 0.0376(19) F2 0.0293(7) 0.0103(7) 0.0103(7) 0.0293(7) -0.0169(9) 0.0293(7) F3 0.0224(42) -0.0011(15) -0.0011(15) 0.0224(42) -0.0060(27) 0.0113(22) 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+ 12 d 0.25 0. 0.5 0.672(8) 0 d Ca1 Ca2+ 8 c 0.25 0.25 0.25 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 1. 0 d Al2 Al3+ 12 e 0.3298(1) 0. 0. 1. 0 d F1 F1- 6 b 0. 0.5 0.5 1. 0 d F2 F1- 48 k 0.1159(1) 0.1159(1) 0.3363(2) 1. 0 d F3 F1- 48 k 0.0239(5) 0.0239(5) 0.1633(4) 0.25 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 Ca2+ 2.000 Al3+ 2.995 F1- -1.000
1000419.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000419.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_1000419 loop_ _publ_author_name 'Hemon, A' 'Courbion, G' _publ_section_title ; Na Cd Al F6: a new structure with (Al F5)n(2n-) chains and "independent F(-)" ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 249 _journal_page_last 254 _journal_paper_doi 10.1016/0022-4596(90)90140-S _journal_volume 86 _journal_year 1990 _chemical_formula_structural 'Na Cd (Al F5) F' _chemical_formula_sum 'Al Cd F6 Na' _chemical_name_systematic ; Sodium cadmium pentafluoroaluminate fluoride ; _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 12.506(1) _cell_length_b 3.6406(6) _cell_length_c 9.902(1) _cell_volume 450.8 _refine_ls_R_factor_all 0.019 _cod_database_code 1000419 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_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 Cd1 0.0095(1) 0. -0.0016(1) 0.0079(1) 0. 0.0113(1) Al1 0.0080(3) 0. -0.0012(3) 0.0056(3) 0. 0.0082(4) Na1 0.0144(5) 0. 0.0050(5) 0.0126(5) 0. 0.0111(6) F1 0.0139(8) 0. -0.0008(7) 0.0187(9) 0. 0.0072(8) F2 0.0106(8) 0. 0.0009(7) 0.0165(9) 0. 0.0226(11) F3 0.0251(10) 0. 0.0017(8) 0.0062(7) 0. 0.0208(11) F4 0.0192(8) 0. -0.0037(7) 0.0113(8) 0. 0.0094(9) F5 0.0104(7) 0. 0.0009(6) 0.0107(8) 0. 0.0104(8) F6 0.0095(7) 0. -0.0003(6) 0.0189(9) 0. 0.0116(9) 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+ 4 c 0.1197 0.25 0.4998 1. 0 d Al1 Al3+ 4 c 0.3354(1) 0.25 0.6802(1) 1. 0 d Na1 Na1+ 4 c 0.4142(1) 0.25 0.3255(1) 1. 0 d F1 F1- 4 c 0.3000(1) 0.25 0.5046(2) 1. 0 d F2 F1- 4 c 0.4728(1) 0.25 0.6443(2) 1. 0 d F3 F1- 4 c 0.1663(2) 0.25 0.1868(2) 1. 0 d F4 F1- 4 c 0.3567(1) 0.25 0.8611(2) 1. 0 d F5 F1- 4 c 0.4574(1) 0.25 0.0977(2) 1. 0 d F6 F1- 4 c 0.1925(1) 0.25 0.7138(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2.000 Al3+ 3.000 Na1+ 1.000 F1- -1.000
1000420.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000420.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_1000420 loop_ _publ_author_name 'Lacorre, P' 'Ferey, G' 'Pannetier, J' _publ_section_title 'The magnetic structure of Cr2 F5' _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 227 _journal_page_last 236 _journal_paper_doi 10.1016/S0022-4596(05)80315-9 _journal_volume 96 _journal_year 1992 _chemical_formula_structural 'Cr2 F5' _chemical_formula_sum 'Cr2 F5' _chemical_name_systematic 'Chromium(II) chromium fluoride' _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 124.081(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.7526(1) _cell_length_b 7.5228(1) _cell_length_c 7.4477(1) _cell_volume 359.8 _refine_ls_R_factor_all 0.047 _cod_database_code 1000420 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 Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d Cr2 Cr2+ 4 b 0. 0.5 0. 1. 0 d F1 F1- 4 e 0. 0.0530(3) 0.25 1. 0 d F2 F1- 8 f 0.2967(3) 0.9773(2) 0.1759(3) 1. 0 d F3 F1- 8 f 0.0235(3) 0.2454(3) 0.9667(3) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cr3+ 3.000 Cr2+ 2.000 F1- -1.000
1000421.cif
#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000421.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_1000421 loop_ _publ_author_name 'Lapasset, J' 'Bordallo, H N' 'Almairac, R' 'Nouet, J' _publ_section_title ; Crystal structures of barium zincate fluoride, Ba Zn F4 at 295 and 113 K ; _journal_coden_ASTM ZEKRDZ _journal_name_full ; Zeitschrift fuer Kristallographie (149,1979-) ; _journal_page_first 934 _journal_page_last 935 _journal_volume 211 _journal_year 1996 _chemical_formula_structural 'Ba (Zn F4)' _chemical_formula_sum 'Ba F4 Zn' _chemical_name_systematic 'Barium tetrafluorozincate' _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 4.1974(6) _cell_length_b 14.546(3) _cell_length_c 5.8391(8) _cell_volume 356.5 _database_code_amcsd 0011068 _diffrn_ambient_temperature 295 _exptl_crystal_density_diffrn 5.193 _refine_ls_R_factor_all 0.0327 _cod_database_code 1000421 _amcsd_formula_title BaZnF4 loop_ _space_group_symop_operation_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_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 Ba1 0.00653(9) 0. 0. 0.01860(14) 0.00668(12) 0.01464(13) Zn1 0.0092(2) 0. 0. 0.0086(2) 0.0007(2) 0.0084(2) F1 0.018(2) 0. 0. 0.0101(13) 0.0009(12) 0.0136(15) F2 0.0117(15) 0. 0. 0.021(2) -0.007(2) 0.015(2) F3 0.022(2) 0. 0. 0.0111(14) -0.0054(13) 0.016(2) F4 0.0078(13) 0. 0. 0.040(3) 0.009(2) 0.024(2) 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 a 0.5 0.35235(3) 0.46262(14) 1. 0 d Zn1 Zn2+ 4 a 0. 0.41317(5) 0. 1. 0 d F1 F1- 4 a 0. 0.3017(3) 0.2003(9) 1. 0 d F2 F1- 4 a 0. 0.3326(4) -0.2705(9) 1. 0 d F3 F1- 4 a 0. 0.4715(3) 0.3241(9) 1. 0 d F4 F1- 4 a 0.5 0.4227(5) 0.0118(12) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Zn2+ 2.000 F1- -1.000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0011068
1000422.cif
#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000422.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_1000422 loop_ _publ_author_name 'Lapasset, J' 'Bordallo, H N' 'Almairac, R' 'Nouet, J' _publ_section_title ; Crystal structures of barium zincate fluoride, Ba Zn F4 at 295 and 113 K ; _journal_coden_ASTM ZEKRDZ _journal_name_full ; Zeitschrift fuer Kristallographie (149,1979-) ; _journal_page_first 934 _journal_page_last 935 _journal_volume 211 _journal_year 1996 _chemical_formula_structural 'Ba (Zn F4)' _chemical_formula_sum 'Ba F4 Zn' _chemical_name_systematic 'Barium tetrafluorozincate' _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 4.1843(12) _cell_length_b 14.496(4) _cell_length_c 5.8253(15) _cell_volume 353.3 _database_code_amcsd 0011069 _diffrn_ambient_temperature 113 _exptl_crystal_density_diffrn 5.239 _refine_ls_R_factor_all 0.0252 _cod_database_code 1000422 _amcsd_formula_title BaZnF4 loop_ _space_group_symop_operation_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_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 Ba1 0.00257(7) 0. 0. 0.00830(8) 0.00306(8) 0.00660(8) Zn1 0.0035(2) 0. 0. 0.00402(15) 0.00019(12) 0.0039(2) F1 0.0095(12) 0. 0. 0.0052(10) 0.0004(8) 0.0068(11) F2 0.0074(11) 0. 0. 0.0085(11) -0.0002(9) 0.0055(10) F3 0.0102(12) 0. 0. 0.0046(10) -0.0024(9) 0.0092(11) F4 0.0048(10) 0. 0. 0.0161(14) 0.0041(12) 0.0126(13) 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 a 0.5 0.35232(2) 0.46138(11) 1. 0 d Zn1 Zn2+ 4 a 0. 0.41301(4) 0. 1. 0 d F1 F1- 4 a 0. 0.3020(3) 0.1997(7) 1. 0 d F2 F1- 4 a 0. 0.3331(3) -0.2708(7) 1. 0 d F3 F1- 4 a 0. 0.4709(2) 0.3256(7) 1. 0 d F4 F1- 4 a 0.5 0.4225(3) 0.0126(8) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Zn2+ 2.000 F1- -1.000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0011069
1000423.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000423.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_1000423 loop_ _publ_author_name 'Jolicart, G' 'Leblanc, M' 'Morel, B' 'Dehaudt, Ph' 'Dubois, S' _publ_section_title ; Hydrothermal synthesis and structure determination of Cs2 Zr Si6 O15 ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 647 _journal_page_last 657 _journal_volume 33 _journal_year 1996 _chemical_formula_structural 'Cs2 (Zr Si6 O15)' _chemical_formula_sum 'Cs2 O15 Si6 Zr' _chemical_name_systematic 'Dicaesium zirconium hexasilicate' _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 107.43(2) _cell_angle_gamma 90 _cell_formula_units_Z 6 _cell_length_a 26.60999(1000) _cell_length_b 7.506(2) _cell_length_c 11.602(4) _cell_volume 2210.9 _refine_ls_R_factor_all 0.08 _cod_database_code 1000423 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_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 Cs1 0.0192(3) 0. 0.0101(3) 0.0321(4) 0. 0.0253(4) Cs2 0.0175(3) 0. 0.0126(3) 0.0321(4) 0. 0.0247(4) Cs3 0.0149(3) 0. 0.0087(3) 0.0272(4) 0. 0.0324(4) Zr1 0.0061(4) 0. 0.0023(4) 0.0076(6) 0. 0.0061(6) Zr2 0.0061(3) 0. 0.0012(3) 0.0066(4) 0. 0.0044(4) Si1 0.0120(6) -0.0013(6) 0.0016(5) 0.0080(7) 0.0023(6) 0.0059(7) Si2 0.0107(6) -0.0024(6) 0.0019(6) 0.0122(8) 0.0034(7) 0.0083(7) Si3 0.0053(8) 0. 0.0022(8) 0.005(1) 0. 0.010(1) Si4 0.0058(8) 0. 0.0021(7) 0.006(1) 0. 0.004(1) Si5 0.0057(8) 0. 0.0016(7) 0.010(1) 0. 0.004(1) Si6 0.0118(6) -0.0011(6) 0.0024(5) 0.0083(7) 0.0022(7) 0.0090(7) O1 0.016(2) -0.001(2) 0.003(6) 0.011(2) 0.003(2) 0.012(2) O2 0.011(3) 0. 0.007(3) 0.034(4) 0. 0.017(4) O3 0.012(3) .000(3) -0.003(2) 0.033(4) 0.008(3) 0.015(3) O4 0.013(4) 0. .000(4) 0.025(6) 0. 0.020(5) O5 0.025(2) -0.001(2) 0.003(2) 0.013(2) -0.004(2) 0.007(2) O6 0.038(3) -0.022(2) .000(2) 0.027(3) 0.004(2) 0.013(2) O7 0.013(2) 0.008(2) 0.003(2) 0.025(3) 0.002(2) 0.017(2) O8 0.025(3) 0. 0.008(3) 0.012(3) 0. 0.011(3) O9 0.008(2) 0. 0.005(2) 0.026(4) 0. 0.005(3) O10 0.013(2) -0.009(2) -0.004(2) 0.037(3) 0.022(3) 0.030(3) O11 0.021(2) 0.001(2) 0.003(2) 0.013(2) 0.003(2) 0.007(2) O12 0.019(3) 0. 0.005(2) 0.017(3) 0. 0.010(3) O13 0.010(3) 0. 0.005(2) 0.041(5) 0. 0.015(3) O14 0.016(3) 0. 0.007(2) 0.007(3) 0. 0.012(3) O15 0.023(2) -0.012(2) 0.003(2) 0.025(3) 0.011(2) 0.016(2) O16 0.012(3) 0. 0.007(3) 0.026(4) 0. 0.015(4) 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 Cs1 Cs1+ 4 i 0.57556(3) 0. 0.01298(7) 1. 0 d Cs2 Cs1+ 4 i 0.89700(3) 0. 0.37209(7) 1. 0 d Cs3 Cs1+ 4 i 0.75285(2) 0. 0.36099(7) 1. 0 d Zr1 Zr4+ 2 a 0. 0. 0. 1. 0 d Zr2 Zr4+ 4 i 0.32034(3) 0. 0.35804(7) 1. 0 d Si1 Si4+ 8 j 0.62801(6) 0.1981(2) 0.3709(1) 1. 0 d Si2 Si4+ 8 j 0.30620(6) 0.1978(3) 0.0920(2) 1. 0 d Si3 Si4+ 4 i 0.45800(9) 0. 0.3674(2) 1. 0 d Si4 Si4+ 4 i 0.13668(8) 0. -0.0027(2) 1. 0 d Si5 Si4+ 4 i 0.18322(8) 0. 0.2678(2) 1. 0 d Si6 Si4+ 8 j 0.51238(6) 0.3033(2) 0.2679(2) 1. 0 d O1 O2- 8 j 0.6649(2) 0.1972(6) 0.5069(4) 1. 0 d O2 O2- 4 i 0.3996(2) 0. 0.3704(7) 1. 0 d O3 O2- 4 e 0.25 0.25 0. 1. 0 d O4 O2- 2 d 0. 0.5 0.5 1. 0 d O5 O2- 8 j 0.8055(2) 0.2970(6) 0.2297(4) 1. 0 d O6 O2- 8 j 0.6514(2) 0.3240(7) 0.2859(5) 1. 0 d O7 O2- 8 j 0.5692(2) 0.2596(7) 0.3642(4) 1. 0 d O8 O2- 4 i 0.6256(3) 0. 0.3096(6) 1. 0 d O9 O2- 4 i 0.1813(2) 0. 0.1279(6) 1. 0 d O10 O2- 8 j 0.3526(2) 0.3257(8) 0.0740(5) 1. 0 d O11 O2- 8 j 0.5135(2) 0.2995(7) 0.1313(4) 1. 0 d O12 O2- 4 i 0.3215(3) 0. 0.0550(6) 1. 0 d O13 O2- 4 i 0.2414(3) 0. 0.3555(6) 1. 0 d O14 O2- 4 i 0.9966(2) 0. 0.3048(6) 1. 0 d O15 O2- 8 j 0.4687(2) 0.1710(7) 0.2937(5) 1. 0 d O16 O2- 4 i 0.0784(2) 0. 0.0052(7) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Zr4+ 4.000 Si4+ 4.000 O2- -2.000
1000424.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000424.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_1000424 loop_ _publ_author_name 'Pierrard, A' 'de Kozak, A' 'Gredin, P' 'Renaudin, J' _publ_section_title ; The crystal structure of Pb7 Fe(II) Fe(III)6 F34: a new jarlite-type compound ; _journal_coden_ASTM ZAACAB _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_page_first 1200 _journal_page_last 1204 _journal_paper_doi 10.1002/zaac.19966220716 _journal_volume 622 _journal_year 1996 _chemical_formula_structural 'Pb7 Fe7 F34' _chemical_formula_sum 'F34 Fe7 Pb7' _chemical_name_systematic 'Lead iron iron(III) fluoride (7/1/6/34)' _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 102.67(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 16.375(2) _cell_length_b 11.233(2) _cell_length_c 7.615(1) _cell_volume 1366.6 _refine_ls_R_factor_all 0.038 _cod_database_code 1000424 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_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 Pb1 0.0163(9) 0. 0.0030(8) 0.0214(10) 0. 0.0115(10) Pb2 0.0199(7) 0. 0.0017(6) 0.0163(7) 0. 0.0159(8) Pb3 0.0179(5) 0.0004(4) 0.0032(4) 0.0158(5) -0.0007(4) 0.0114(5) Fe1 0.0133(31) 0. 0.0035(25) 0.0034(30) 0. 0.0005(30) Fe2 0.0186(24) 0. 0.0036(19) 0.0068(22) 0. 0.0060(22) Fe3 0.0147(15) -0.0012(13) 0.0034(13) 0.0066(16) 0.0031(13) 0.0073(16) F1 0.0304(75) 0.0027(61) 0.0015(60) 0.0100(67) -0.0157(58) 0.0182(71) F2 0.0287(71) -0.0038(59) 0.0080(55) 0.0105(64) -0.0022(54) 0.0076(65) F3 0.0133(62) -0.0116(62) 0.0030(56) 0.0351(82) -0.0021(64) 0.0161(71) F4 0.0165(69) 0.0017(64) 0.0010(56) 0.0339(81) 0.0044(69) 0.0191(72) F5 0.0338(80) 0.0042(68) 0.0073(65) 0.0225(76) 0.0091(64) 0.0242(79) F6 0.0322(83) 0.0046(69) 0.0035(72) 0.0288(89) -0.0321(77) 0.0421(94) F7 0.0368(87) -0.0189(77) 0.0105(63) 0.0431(98) 0.0073(69) 0.0113(74) F8 0.0302(113) 0. -0.0037(85) 0.0301(115) 0. 0.0054(96) F9 0.0549(145) 0. -0.0028(95) 0.0480(141) 0. .0000(95) F10 0.0352(114) 0. 0.0102(91) 0.0192(104) 0. 0.0177(107) 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+ 2 a 0. 0. 0. 1. 0 d Pb2 Pb2+ 4 i 0.2585(1) 0. 0.1012(2) 1. 0 d Pb3 Pb2+ 8 j 0.1463(1) 0.3089(1) 0.2955(1) 1. 0 d Fe1 Fe2+ 2 d 0. 0.5 0.5 1. 0 d Fe2 Fe3+ 4 i 0.1640(3) 0. 0.5346(6) 1. 0 d Fe3 Fe3+ 8 j 0.1072(2) 0.2451(3) 0.8002(4) 1. 0 d F1 F1- 8 j 0.3669(8) 0.6248(11) 0.0088(17) 1. 0 d F2 F1- 8 j 0.3754(8) 0.1318(11) 0.0192(15) 1. 0 d F3 F1- 8 j 0.2757(8) 0.2395(13) 0.1962(17) 1. 0 d F4 F1- 8 j 0.0058(8) 0.2198(12) 0.1951(18) 1. 0 d F5 F1- 8 j 0.4174(8) 0.1351(12) 0.3839(18) 1. 0 d F6 F1- 8 j 0.4017(9) 0.3803(13) 0.3829(20) 1. 0 d F7 F1- 8 j 0.2315(9) 0.1221(13) 0.4593(17) 1. 0 d F8 F1- 4 i 0.7533(12) 0. 0.2333(23) 1. 0 d F9 F1- 4 i 0.0990(14) 0. 0.2985(24) 1. 0 d F10 F1- 4 i 0.5718(12) 0. 0.3176(25) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2.000 Fe2+ 2.000 Fe3+ 3.000 F1- -1.000
1000425.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000425.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_1000425 loop_ _publ_author_name 'Ruchaud, N' 'Grannec, J' 'Tressaud, A' 'Ferey, G' _publ_section_title 'Magnetic structure of Cs Pd2 F5' _journal_coden_ASTM ZAACAB _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_page_first 1958 _journal_page_last 1962 _journal_paper_doi 10.1002/zaac.19956211121 _journal_volume 621 _journal_year 1995 _chemical_formula_structural 'Cs (Pd2 F5)' _chemical_formula_sum 'Cs F5 Pd2' _chemical_name_systematic 'Caesium pentafluorodipalladate' _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.473(2) _cell_length_b 7.853(5) _cell_length_c 10.718(3) _cell_volume 544.8 _refine_ls_R_factor_all 0.02 _cod_database_code 1000425 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 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-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,-y,1/2+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 Cs1 Cs1+ 4 e 0. 0.25 0.388(8) 1. 0 d Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d Pd2 Pd2+ 4 d 0.25 0.25 0.75 1. 0 d F1 F1- 4 e 0. 0.25 0.083(2) 1. 0 d F2 F1- 16 j 0.250(2) 0.927(6) 0.119(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Pd2+ 2.000 F1- -1.000
1000426.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000426.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_1000426 loop_ _publ_author_name 'Permer, L' 'Laligant, Y' 'Ferey, G' _publ_section_title ; Crystal structure of (Pb2.8 Fe1.2) Cu4 O1.6 (V O4)4 (O H)2 ; structural relationships with mineral gamagarite ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 383 _journal_page_last 392 _journal_volume 30 _journal_year 1993 _chemical_compound_source 'synthetic at 773K, 180 MPa, 72 h' _chemical_formula_structural '(Pb2.88 Fe1.12) Cu4 O1.6 (V O4)4 (O H)2' _chemical_formula_sum 'Cu4 Fe1.12 H2 O19.6 Pb2.88 V4' _chemical_name_mineral Mottramite _chemical_name_systematic ; Lead iron copper oxide vanadate hydroxide (2.9/1.1/4/1.6/4/2) ; _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 1 _cell_length_a 7.525(7) _cell_length_b 5.900(3) _cell_length_c 9.640(5) _cell_volume 428.0 _exptl_crystal_density_meas 5.9 _refine_ls_R_factor_all 0.025 _cod_original_formula_sum 'H2 Cu4 Fe1.12 O19.6 Pb2.88 V4' _cod_database_code 1000426 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_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 Fe1 0.0094(6) 0. 0.0004(10) 0.0158(5) 0. 0.0114(6) Pb1 0.0094(6) 0. 0.0004(10) 0.0158(5) 0. 0.0114(6) V1 0.008(1) 0. -0.007(3) 0.009(1) 0. 0.014(2) Cu1 0.012(1) 0.0007(1) 0.003(1) 0.007(1) -0.0006(1) 0.015(1) O1 0.018(7) 0. -0.003(6) 0.006(6) 0. 0.031(9) O2 0.015(7) 0. -0.007(8) 0.024(9) 0. 0.019(8) O3 0.022(6) -0.003(4) 0.011(6) 0.013(4) -0.011(9) 0.022(6) O4 0.015(8) 0. 0.005(8) 0.010(7) 0. 0.018(9) 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 Fe1 Fe3+ 4 c 0.3767(2) 0.25 0.1788(1) 0.280(5) 0 d Pb1 Pb2+ 4 c 0.3767(2) 0.25 0.1788(1) 0.720(5) 0 d V1 V5+ 4 c 0.8613(6) 0.25 0.6710(5) 1. 0 d Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d O1 O2- 4 c 0.176(2) 0.25 0.948(2) 1. 0 d O2 O2- 4 c 0.540(2) 0.25 -0.071(2) 1. 0 d O3 O2- 8 d 0.369(1) 0.488(1) 0.729(1) 1. 0 d O4 O2- 4 c 0.856(3) 0.25 0.066(1) 0.900(7) 0 d H1 H1+ 4 c 0.74(1) 0.25 0. 0.5 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 Pb2+ 2.000 V5+ 5.000 Cu2+ 2.020 O2- -2.000 H1+ 1.000
1000427.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000427.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_1000427 loop_ _publ_author_name 'Rossell, H. J.' 'Leblanc, M.' 'Ferey, G.' 'Bevan, D. J. M.' 'Simpson, D. J.' 'Taylor, M. R.' _publ_section_title ; On the crystal structure of Bi2Te4O11 Locality: synthetic ; _journal_name_full 'Australian Journal of Chemistry' _journal_page_first 1415 _journal_page_last 1425 _journal_paper_doi 10.1071/CH9921415 _journal_volume 45 _journal_year 1992 _chemical_formula_structural 'Bi2 Te4 O11' _chemical_formula_sum 'Bi2 O11 Te4' _chemical_name_mineral Chekhovichite _chemical_name_systematic 'Dibismuth tetratellurium oxide' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 95.176(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.9909(3) _cell_length_b 7.9593(3) _cell_length_c 18.89629(80) _cell_volume 1047.2 _exptl_crystal_density_diffrn 7.005 _refine_ls_R_factor_all 0.039 _cod_database_code 1000427 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-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 Bi1 Bi3+ 4 e 0.5640(1) 0.1180(1) 0.4216 1. 0 d Bi2 Bi3+ 4 e 0.5642(1) 0.1100(1) 0.9142 1. 0 d Te1 Te4+ 4 e 0.2768(1) 0.1605(1) 0.2460(1) 1. 0 d Te2 Te4+ 4 e 0.9141(1) 0.1194(1) 0.5743(1) 1. 0 d Te3 Te4+ 4 e 0.2427(1) 0.0904(1) 0.7548(1) 1. 0 d Te4 Te4+ 4 e 0.8932(1) 0.1392(1) 0.0718(1) 1. 0 d O1 O2- 4 e 0.941(2) 0.170(2) 0.4777(5) 1. 0 d O2 O2- 4 e 0.921(2) 0.172(2) 0.9707(5) 1. 0 d O3 O2- 4 e 0.270(2) 0.159(2) 0.5845(6) 1. 0 d O4 O2- 4 e 0.275(2) 0.145(2) 0.3448(6) 1. 0 d O5 O2- 4 e 0.562(2) 0.025(2) 0.7635(7) 1. 0 d O6 O2- 4 e 0.954(2) 0.153(2) 0.7507(7) 1. 0 d O7 O2- 4 e 0.644(2) 0.071(2) 0.5413(6) 1. 0 d O8 O2- 4 e 0.348(2) 0.169(2) 0.1076(6) 1. 0 d O9 O2- 4 e 0.671(2) 0.020(2) 0.0365(5) 1. 0 d O10 O2- 4 e 0.802(2) 0.104(2) 0.1908(8) 1. 0 d O11 O2- 4 e 0.310(2) 0.223(2) 0.8349(7) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Bi3+ 3.000 Te4+ 4.000 O2- -2.000
1000428.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000428.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_1000428 loop_ _publ_author_name 'Baldinozzi, G' 'Goutenoire, F' 'Hervieu, M' 'Suard, E' 'Grebille, D' _publ_section_title ; Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12 ; _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica B (39,1983-)' _journal_page_first 780 _journal_page_last 789 _journal_volume 52 _journal_year 1996 _chemical_formula_analytical 'Ba0.85 Ca2.15 In6 O12' _chemical_formula_structural 'Ba0.86 Ca2 In6 O12' _chemical_formula_sum 'Ba0.86 Ca2 In6 O12' _chemical_name_systematic 'Barium calcium indium oxide (0.86/2/6/12)' _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 1 _cell_length_a 9.8880(1) _cell_length_b 9.8880(1) _cell_length_c 3.2170(1) _cell_volume 272.4 _refine_ls_R_factor_all 0.024 _cod_original_formula_sum 'Ba.86 Ca2 In6 O12' _cod_database_code 1000428 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 Ba1 Ba2+ 4 e 0. 0. 0.160(12) 0.215(25) 0 d Ca1 Ca2+ 2 c 0.3333 0.6667 0.25 1. 0 d In1 In3+ 6 h 0.3472(1) -0.0044(2) 0.25 1. 0 d O1 O2- 6 h 0.1935(3) 0.3048(3) 0.25 1. 0 d O2 O2- 6 h 0.5316(3) 0.3985(2) 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ca2+ 2.000 In3+ 3.000 O2- -2.000
1000429.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000429.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_1000429 loop_ _publ_author_name 'Baldinozzi, G' 'Goutenoire, F' 'Hervieu, M' 'Suard, E' 'Grebille, D' _publ_section_title ; Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12 ; _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica B (39,1983-)' _journal_page_first 780 _journal_page_last 789 _journal_volume 52 _journal_year 1996 _chemical_formula_analytical 'Ba0.85 Ca2.15 In6 O12' _chemical_formula_structural 'Ba0.83 Ca2.10 In6 O12' _chemical_formula_sum 'Ba0.83 Ca2.1 In6 O12' _chemical_name_systematic ; Barium calcium indium oxide (0.83/2.10/6/12) ; _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 1 _cell_length_a 9.8880(1) _cell_length_b 9.8880(1) _cell_length_c 3.2170(1) _cell_volume 272.4 _refine_ls_R_factor_all 0.02 _cod_original_formula_sum 'Ba.83 Ca2.1 In6 O12' _cod_database_code 1000429 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 Ba1 Ba2+ 1 a 0. 0. 0.705(4) 0.35(3) 0 d Ba2 Ba2+ 1 a 0. 0. 0.222(7) 0.17(2) 0 d Ba3 Ba2+ 1 a 0. 0. -0.064(5) 0.31(2) 0 d Ca1 Ca2+ 1 a 0. 0. -0.064(5) 0.10(2) 0 d Ca2 Ca2+ 1 b 0.3333 0.6667 0.267(5) 1. 0 d Ca3 Ca2+ 1 c 0.6667 0.3333 0.745(7) 1. 0 d In1 In3+ 3 d 0.3492(4) -0.0005(4) 0.25 1. 0 d In2 In3+ 3 d 0.6545(4) 0.0068(4) 0.747(2) 1. 0 d O1 O2- 3 d 0.1910(5) 0.3040(4) 0.250(5) 1. 0 d O2 O2- 3 d 0.8052(6) 0.6976(6) 0.759(4) 1. 0 d O3 O2- 3 d 0.5293(6) 0.3970(6) 0.248(5) 1. 0 d O4 O2- 3 d 0.4669(6) 0.6003(7) 0.754(5) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ca2+ 2.000 In3+ 3.000 O2- -2.000
1000430.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000430.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_1000430 loop_ _publ_author_name 'Le Meins, J-M' 'Hemon-Ribaud, A' 'Laligant, Y' 'Courbion, G' _publ_section_title ; A new fluorophosphate with a laueite-type structural unit: synthesis, TEM study and crystal structure of Sr Fe P O4 F2 ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 391 _journal_page_last 404 _journal_volume 34 _journal_year 1997 _chemical_formula_structural 'Sr (Fe (P O4) F2)' _chemical_formula_sum 'F2 Fe O4 P Sr' _chemical_name_systematic 'Strontium phosphatodifluoroferrate(III)' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 103.00(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.207(1) _cell_length_b 12.216(1) _cell_length_c 7.037(1) _cell_volume 436.1 _refine_ls_R_factor_all 0.039 _cod_database_code 1000430 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-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 Sr1 0.018(1) -0.004(1) -0.002(1) 0.010(1) 0.002(1) 0.011(1) Fe1 0.010(1) .000(1) 0.001(1) 0.007(1) -0.001(1) 0.005(1) Fe2 0.009(1) .000(1) 0.001(1) 0.006(1) .000(1) 0.006(1) P1 0.008(1) .000(1) 0.002(1) 0.007(1) .000(1) 0.006(1) O1 0.018(1) 0.001(1) 0.005(1) 0.009(1) 0.006(1) 0.012(1) O2 0.011(1) -0.001(1) 0.001(1) 0.010(1) -0.004(1) 0.010(1) O3 0.010(1) -0.001(1) 0.004(1) 0.008(1) -0.001(1) 0.009(1) O4 0.008(1) 0.001(1) -0.002(1) 0.011(1) -0.003(1) 0.013(1) F1 0.015(1) -0.001(1) 0.001(1) 0.008(1) 0.001(1) 0.011(1) F2 0.014(1) -0.004(1) 0.002(1) 0.012(1) .000(1) 0.006(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 Sr1 Sr2+ 4 e 0.4595(1) 0.2040(1) 0.3105(1) 1. 0 d Fe1 Fe3+ 2 b 0. 0. 0.5 1. 0 d Fe2 Fe3+ 2 a 0. 0. 0. 1. 0 d P1 P5+ 4 e 0.4350(2) 0.1155(1) 0.8051(1) 1. 0 d O1 O2- 4 e 0.4262(6) 0.2204(2) 0.6898(4) 1. 0 d O2 O2- 4 e 0.3560(5) 0.0157(2) 0.6701(4) 1. 0 d O3 O2- 4 e 0.2370(5) 0.1224(2) -0.0575(4) 1. 0 d O4 O2- 4 e 0.2886(5) 0.8987(2) 0.0633(4) 1. 0 d F1 F1- 4 e 0.3840(5) 0.3549(2) 0.0517(4) 1. 0 d F2 F1- 4 e 0.1082(5) 0.0586(2) 0.2710(3) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Fe3+ 3.000 P5+ 5.000 O2- -2.000 F1- -1.000
1000431.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000431.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_1000431 loop_ _publ_author_name 'Permer, L' 'Laligant, Y' _publ_section_title ; Crystal structure of the tetrapolyvanadate Fe2 V4 O13 ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 41 _journal_page_last 52 _journal_volume 34 _journal_year 1997 _chemical_formula_structural 'Fe2 (V4 O13)' _chemical_formula_sum 'Fe2 O13 V4' _chemical_name_systematic 'Diiron(III) tetravanadate(V)' _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 102.231(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.3125(3) _cell_length_b 9.4055(4) _cell_length_c 14.5768(6) _cell_volume 1113.8 _refine_ls_R_factor_all 0.039 _cod_database_code 1000431 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 Fe1 Fe3+ 4 e 0.9534(10) 0.0042(8) 0.2723(5) 1. 0 d Fe2 Fe3+ 4 e 0.569(1) 0.0061(8) 0.2526(5) 1. 0 d V1 V5+ 4 e 0.5145(11) 0.2560(11) -0.0673(7) 1. 0 d V2 V5+ 4 e 0.1292(12) 0.2395(10) -0.0747(7) 1. 0 d V3 V5+ 4 e 0.7119(10) 0.2788(9) 0.1600(7) 1. 0 d V4 V5+ 4 e 0.2143(12) 0.1871(10) 0.1518(8) 1. 0 d O1 O2- 4 e 0.1209(39) 0.1905(30) 0.0467(24) 1. 0 d O2 O2- 4 e 0.3303(37) 0.3088(27) -0.0336(22) 1. 0 d O3 O2- 4 e 0.6490(33) 0.2397(28) 0.0335(22) 1. 0 d O4 O2- 4 e 0.7487(40) 0.1319(35) 0.2196(26) 1. 0 d O5 O2- 4 e 0.7906(41) 0.8791(31) 0.3125(23) 1. 0 d O6 O2- 4 e 0.6024(41) 0.1147(32) 0.3884(21) 1. 0 d O7 O2- 4 e 0.5076(39) 0.8951(32) 0.1404(22) 1. 0 d O8 O2- 4 e 0.1003(41) 0.8497(27) 0.3368(22) 1. 0 d O9 O2- 4 e 0.9025(40) 0.8872(34) 0.1453(24) 1. 0 d O10 O2- 4 e 0.4058(42) 0.1728(31) 0.1776(22) 1. 0 d O11 O2- 4 e 0.0061(42) 0.1109(33) 0.3966(25) 1. 0 d O12 O2- 4 e 0.3911(36) 0.8858(28) 0.2978(22) 1. 0 d O13 O2- 4 e 0.116(4) 0.1151(28) 0.2336(22) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 V5+ 5.000 O2- -2.000
1000432.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000432.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_1000432 loop_ _publ_author_name 'Lacorre, P' 'Hervieu, M' 'Pannetier, J' 'Choisnet, J' 'Raveau, B' _publ_section_title ; Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a nonstoichiometric ramsdellite and its transition to a double hexagonal close packed structure for x = 0 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 196 _journal_page_last 203 _journal_paper_doi 10.1016/0022-4596(83)90188-3 _journal_volume 50 _journal_year 1983 _chemical_formula_structural 'Li Fe Sn O4' _chemical_formula_sum 'Fe Li O4 Sn' _chemical_name_common '(Ramsdellite group)' _chemical_name_systematic 'Lithium iron(III) tin(IV) oxide' _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 0.015 _cod_database_code 1000432 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 0.935(6) 0.466(3) 0.38 0 d Li2 Li1+ 4 c 0.25 0.972(25) 0.605(4) 0.12 0 d Fe1 Fe3+ 4 c 0.25 0.9861(7) 0.1419(2) 0.5 0 d Sn1 Sn4+ 4 c 0.25 0.9861(7) 0.1419(2) 0.5 0 d O1 O2- 4 c 0.25 0.7076(5) 0.2828(3) 1. 0 d O2 O2- 4 c 0.25 0.2039(6) -0.0394(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Fe3+ 3.000 Sn4+ 4.000 O2- -2.000
1000433.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000433.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_1000433 loop_ _publ_author_name 'Lacorre, P' 'Hervieu, M' 'Pannetier, J' 'Choisnet, J' 'Raveau, B' _publ_section_title ; Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a nonstoichiometric ramsdellite and its transition to a double hexagonal close packed structure for x = 0 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 196 _journal_page_last 203 _journal_paper_doi 10.1016/0022-4596(83)90188-3 _journal_volume 50 _journal_year 1983 _chemical_formula_structural 'Li1.417 Fe.75 Sn1.083 O4' _chemical_formula_sum 'Fe0.75 Li1.417 O4 Sn1.083' _chemical_name_common '(Ramsdellite group)' _chemical_name_systematic 'Lithium iron tin oxide (1.417/.75/1.083/4)' _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 3.074(1) _cell_length_b 5.116(5) _cell_length_c 9.881(3) _cell_volume 155.4 _refine_ls_R_factor_all 0.043 _cod_original_formula_sum 'Fe.75 Li1.417 O4 Sn1.083' _cod_database_code 1000433 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 0.907(6) 0.423(2) 0.625 0 d Li2 Li1+ 4 c 0.25 0.9663(10) 0.1362(6) 0.083 0 d Fe1 Fe3+ 4 c 0.25 0.9663(10) 0.1362(6) 0.375 0 d Sn1 Sn4+ 4 c 0.25 0.9663(10) 0.1362(6) 0.542 0 d O1 O2- 4 c 0.25 0.6602(14) 0.2704(6) 1. 0 d O2 O2- 4 c 0.25 0.2154(14) -0.0347(9) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Fe3+ 3.000 Sn4+ 4.000 O2- -2.000
1000434.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000434.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_1000434 loop_ _publ_author_name 'Lacorre, P' 'Hervieu, M' 'Pannetier, J' 'Choisnet, J' 'Raveau, B' _publ_section_title ; Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a nonstoichiometric ramsdellite and its transition to a double hexagonal close packed structure for x = 0 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 196 _journal_page_last 203 _journal_paper_doi 10.1016/0022-4596(83)90188-3 _journal_volume 50 _journal_year 1983 _chemical_formula_structural 'Li Fe Sn O4' _chemical_formula_sum 'Fe Li O4 Sn' _chemical_name_systematic 'Lithium iron(III) tin(IV) oxide - DH' _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 0.019 _cod_database_code 1000434 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 -0.095(4) 0.56 0 d Fe1 Fe3+ 2 b 0.3333 0.6667 -0.095(4) 0.44 0 d Li2 Li1+ 2 a 0. 0. 0.502(4) 1. 0 d Sn1 Sn4+ 2 b 0.3333 0.6667 0.4862(15) 1. 0 d Li3 Li1+ 6 c 0.1675(15) -0.1675(15) 0.214(9) 0.1467 0 d Fe2 Fe3+ 6 c 0.1675(15) -0.1675(15) 0.214(9) 0.52 0 d Sn2 Sn4+ 6 c 0.1675(15) -0.1675(15) 0.214(9) 0.3333 0 d O1 O2- 2 a 0. 0. 0.3145(17) 1. 0 d O2 O2- 2 b 0.3333 0.6667 0.1076(9) 1. 0 d O3 O2- 6 c 0.4808(7) -0.4808(7) 0.3464(15) 1. 0 d O4 O2- 6 c 0.1737(16) -0.1737(16) 0.6036(10) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Fe3+ 3.000 Sn4+ 4.000 O2- -2.000
1000435.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000435.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_1000435 loop_ _publ_author_name 'Cavellec, M' 'Riou, D' 'Ferey, G' _publ_section_title 'Synthetic spheniscidite' _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 1379 _journal_page_last 1381 _journal_volume 50 _journal_year 1994 _chemical_compound_source synthetic _chemical_formula_structural 'Fe2 (N H4) (O H) (P O4)2 (H2 O)2' _chemical_formula_sum 'Fe2 H9 N O11 P2' _chemical_name_mineral Spheniscidite _chemical_name_systematic ; Diiron(III) ammonium hydroxide bis(phosphate(V)) dihydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 102.803(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8232(6) _cell_length_b 9.7376(8) _cell_length_c 9.8716(8) _cell_volume 920.8 _refine_ls_R_factor_all 0.026 _cod_original_formula_sum 'H9 Fe2 N O11 P2' _cod_database_code 1000435 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-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 Fe1 0.0069(2) 0.0007(1) 0.0008(1) 0.0075(2) -0.0002(1) 0.0064(2) Fe2 0.0073(2) -0.0003(1) 0.0011(1) 0.0078(2) -0.0003(1) 0.0061(2) P1 0.0071(2) 0.0006(2) 0.0022(2) 0.0071(2) -0.0006(2) 0.0072(2) P2 0.0074(2) -0.0003(2) -0.0002(2) 0.0064(2) 0.0003(2) 0.0064(2) O1 0.0123(8) -0.0010(6) -0.0015(6) 0.0078(7) 0.0025(6) 0.0107(7) O2 0.0124(8) 0.0046(6) 0.0036(6) 0.0138(8) -0.0023(6) 0.0110(8) O3 0.0132(8) -0.0004(6) 0.0060(6) 0.0078(7) -0.0013(6) 0.0133(8) O4 0.0096(7) 0.0021(6) 0.0013(6) 0.0135(8) -0.0013(6) 0.0068(7) O5 0.0097(7) -0.0019(6) 0.0025(6) 0.0118(8) -0.0032(6) 0.0101(7) O6 0.0142(8) 0.0022(6) -0.0018(6) 0.0127(8) 0.0004(6) 0.0074(7) O7 0.0088(7) -0.0009(6) 0.0020(6) 0.0088(7) -0.0003(6) 0.0084(7) O8 0.0088(7) 0.0044(6) -0.0006(6) 0.0179(9) -0.0015(6) 0.0098(7) O9 0.0171(8) -0.0055(6) 0.0034(6) 0.0100(8) -0.0011(6) 0.0104(8) O10 0.0118(8) -0.0034(7) 0.0016(8) 0.0184(9) 0.0071(8) 0.029(1) O11 0.033(1) -0.0034(9) 0.0098(9) 0.022(1) -0.0066(8) 0.023(1) N1 0.020(1) 0.0013(9) 0.0030(9) 0.027(1) 0.0048(9) 0.016(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 Fe1 Fe3+ 4 e 0.60167(3) 0.23175(3) 0.31330(3) 1. 0 d Fe2 Fe3+ 4 e 0.88696(3) 0.95511(3) 0.87003(3) 1. 0 d P1 P5+ 4 e 0.79641(6) 0.03494(6) 0.14807(6) 1. 0 d P2 P5+ 4 e 0.79230(6) 0.18304(6) 0.63129(6) 1. 0 d O1 O2- 4 e 0.7814(2) 0.0406(2) 0.6986(2) 1. 0 d O2 O2- 4 e 0.6877(2) 0.1309(2) 0.1833(2) 1. 0 d O3 O2- 4 e 0.7135(2) 0.3934(2) 0.2846(2) 1. 0 d O4 O2- 4 e 0.7623(2) 0.0184(2) -0.0121(2) 1. 0 d O5 O2- 4 e 0.0549(2) -0.0931(2) 0.8012(2) 1. 0 d O6 O2- 4 e 0.7375(2) 0.1688(2) 0.4751(2) 1. 0 d O7 O2- 4 e 0.5007(2) 0.3587(2) 0.4403(2) 1. 0 d O8 O2- 4 e 0.4451(2) 0.2718(2) 0.1578(2) 1. 0 d O9 O2- 4 e 0.7952(2) 0.7840(2) 0.8045(2) 1. 0 d O10 O2- 4 e 0.4941(2) 0.0534(2) 0.3443(2) 1. 2 d O11 O2- 4 e 0.6809(3) 0.8532(2) 0.4654(2) 1. 2 d N1 N3- 4 e 0.5103(3) 0.1894(3) 0.8969(3) 1. 4 d H1 H1+ 4 e -1. -1. -1. 9. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 P5+ 5.000 O2- -2.000 N3- -3.000 H1+ 1.000
1000436.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000436.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_1000436 loop_ _publ_author_name 'Fourquet, J L' 'Duroy, H' 'Crosnier-Lopez, M P' _publ_section_title ; Structural and microstructural studies of the series La2/3-x Li3x ( )1/3-2x Ti O3 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 283 _journal_page_last 294 _journal_paper_doi 10.1006/jssc.1996.0385 _journal_volume 127 _journal_year 1996 _chemical_formula_structural 'La0.597 Li0.21 Ti O3' _chemical_formula_sum 'La0.597 Li0.21 O3 Ti' _chemical_name_systematic ; Lanthanum lithium titanium oxide (0.6/0.2/1/3) ; _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 123 _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.8714(1) _cell_length_b 3.8714(1) _cell_length_c 7.7789(3) _cell_volume 116.6 _refine_ls_R_factor_all 0.113 _cod_original_formula_sum 'La.597 Li.21 O3 Ti' _cod_database_code 1000436 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 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+ 1 a 0. 0. 0. 0.88 0 d Li1 Li1+ 1 a 0. 0. 0. 0.06 0 d La2 La3+ 1 b 0. 0. 0.5 0.304 0 d Li2 Li1+ 1 b 0. 0. 0.5 0.36 0 d Ti1 Ti4+ 2 h 0.5 0.5 0.2678(4) 1. 0 d O1 O2- 1 c 0.5 0.5 0. 1. 0 d O2 O2- 1 d 0.5 0.5 0.5 1. 0 d O3 O2- 4 i 0. 0.5 0.2538(8) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Li1+ 1.000 Ti4+ 4.000 O2- -2.000
1000437.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000437.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_1000437 loop_ _publ_author_name 'Fourquet, J L' 'Duroy, H' 'Crosnier-Lopez, M P' _publ_section_title ; Structural and microstructural studies of the series La2/3-x Li3x ( )1/3-2x Ti O3 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 283 _journal_page_last 294 _journal_paper_doi 10.1006/jssc.1996.0385 _journal_volume 127 _journal_year 1996 _chemical_formula_structural 'La0.557 Li0.33 Ti O3' _chemical_formula_sum 'La0.557 Li0.33 O3 Ti' _chemical_name_systematic ; Lanthanum lithium titanium oxide (0.6/0.3/1/3) ; _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 123 _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.8741(1) _cell_length_b 3.8741(1) _cell_length_c 7.7459(5) _cell_volume 116.3 _refine_ls_R_factor_all 0.074 _cod_original_formula_sum 'La.557 Li.33 O3 Ti' _cod_database_code 1000437 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 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+ 1 a 0. 0. 0. 0.784 0 d Li1 Li1+ 1 a 0. 0. 0. 0.16 0 d La2 La3+ 1 b 0. 0. 0.5 0.32 0 d Li2 Li1+ 1 b 0. 0. 0.5 0.5 0 d Ti1 Ti4+ 2 h 0.5 0.5 0.2670(6) 1. 0 d O1 O2- 1 c 0.5 0.5 0. 1. 0 d O2 O2- 1 d 0.5 0.5 0.5 1. 0 d O3 O2- 4 i 0. 0.5 0.251(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Li1+ 1.000 Ti4+ 4.000 O2- -2.000
1000438.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000438.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_1000438 loop_ _publ_author_name 'Fourquet, J L' 'Duroy, H' 'Crosnier-Lopez, M P' _publ_section_title ; Structural and microstructural studies of the series La2/3-x Li3x ( )1/3-2x Ti O3 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 283 _journal_page_last 294 _journal_paper_doi 10.1006/jssc.1996.0385 _journal_volume 127 _journal_year 1996 _chemical_formula_structural 'La0.587 Li0.24 Ti O3' _chemical_formula_sum 'La0.587 Li0.24 O3 Ti' _chemical_name_systematic ; Lanthanum lithium titanium oxide (0.6/0.2/1/3) ; _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 123 _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.87 _cell_length_b 3.87 _cell_length_c 7.78 _cell_volume 116.5 _cod_original_formula_sum 'La.587 Li.24 O3 Ti' _cod_database_code 1000438 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 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+ 1 a 0. 0. 0. 0.912 0 d Li1 Li1+ 1 a 0. 0. 0. 0.05 0 d La2 La3+ 1 b 0. 0. 0.5 0.256 0 d Li2 Li1+ 1 b 0. 0. 0.5 0.43 0 d Ti1 Ti4+ 2 h 0.5 0.5 0.263 1. 0 d O1 O2- 1 c 0.5 0.5 0. 1. 0 d O2 O2- 1 d 0.5 0.5 0.5 1. 0 d O3 O2- 4 i 0. 0.5 0.2446 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Li1+ 1.000 Ti4+ 4.000 O2- -2.000
1000439.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000439.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_1000439 loop_ _publ_author_name 'Moron, M C' 'Bulou, A' 'Pique, C' 'Fourquet, J L' _publ_section_title ; Structural phase transitions in Rb Fe F4: I.Powder and single crystal X- ray diffraction study of the room temperature phase ; _journal_coden_ASTM JCOMEL _journal_name_full 'Journal of Physics: Condensed Matter' _journal_page_first 8269 _journal_page_last 8275 _journal_paper_doi 10.1088/0953-8984/2/42/005 _journal_volume 2 _journal_year 1990 _chemical_formula_structural 'Rb (Fe F4)' _chemical_formula_sum 'F4 Fe Rb' _chemical_name_systematic 'Rubidium tetrafluoroferrate(III)' _space_group_IT_number 57 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 57 _symmetry_space_group_name_Hall '-P 2b 2a' _symmetry_space_group_name_H-M 'P m a b' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.6651(13) _cell_length_b 7.6316(15) _cell_length_c 6.2789(6) _cell_volume 367.3 _refine_ls_R_factor_all 0.065 _cod_database_code 1000439 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,-y,-z -x,1/2-y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,y,z 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 Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d Rb1 Rb1+ 4 d 0.25 0.2824(2) 0.5136(5) 1. 0 d F1 F1- 4 c 0. 0.25 -0.0711(22) 1. 0 d F2 F1- 4 d 0.25 -0.0093(10) -0.0630(22) 1. 0 d F3 F1- 8 e 0.0410(9) 0.0497(9) 0.2889(9) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 Rb1+ 1.000 F1- -1.000
1000440.cif
#------------------------------------------------------------------------------ #$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $ #$Revision: 282478 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000440.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_1000440 loop_ _publ_author_name 'Toumi, M.' 'Chabchoub, S.' 'Smiri-Dogguy, L.' 'Laligant, Y.' _publ_section_title ; Ab-initio powder structure determination of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~: a new phosphate with a M(T\F~4~)~4~ chain structure ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State and Inorganic Chemistry ; _journal_page_first 1249 _journal_page_last 1257 _journal_volume 34 _journal_year 1997 _chemical_formula_structural 'Ca Ba2 (H P O4)2 (H2 P O4)2' _chemical_formula_sum 'Ba2 Ca H6 O16 P4' _chemical_name_systematic ; Calcium dibarium bis(hydrogenphosphate(V)) bis(dihydrogenphosphate(V)) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yab' _space_group_name_H-M_alt 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 100.767(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.3872(2) _cell_length_b 10.2046(1) _cell_length_c 5.4946(1) _cell_volume 682.3 _database_code_amcsd 0012618 _refine_ls_R_factor_all 0.04 _cod_original_formula_sum 'H6 Ba2 Ca O16 P4' _cod_database_code 1000440 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 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 Ba1 Ba2+ 4 e 0.3236(1) 0.1559(1) 0.1422(2) 1. 0 d Ca1 Ca2+ 2 a 0.5 0.5 0. 1. 0 d P1 P5+ 4 e 0.0508(5) 0.3063(5) 0.7581(10) 1. 0 d P2 P5+ 4 e 0.2019(5) -0.0082(6) 0.5832(11) 1. 0 d O1 O2- 4 e 0.1753(10) 0.3103(11) 0.8156(23) 1. 0 d O2 O2- 4 e 0.0243(9) 0.2616(10) 0.4822(22) 1. 0 d O3 O2- 4 e 0.2180(9) 0.8383(13) 0.5066(19) 1. 0 d O4 O2- 4 e 0.0061(10) 0.4604(12) 0.7289(22) 1. 0 d O5 O2- 4 e 0.314(1) 0.0669(10) 0.6233(24) 1. 0 d O6 O2- 4 e 0.1239(10) 0.0516(10) 0.3452(22) 1. 0 d O7 O2- 4 e 0.0034(9) 0.2353(11) -0.0497(22) 1. 0 d O8 O2- 4 e 0.1543(9) -0.0089(11) 0.8178(26) 1. 0 d H1 H1+ 4 e -1. -1. -1. 3. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ca2+ 2.000 P5+ 5.000 O2- -2.000 H1+ 1.000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012618
1000441.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000441.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_1000441 loop_ _publ_author_name 'Le Meins, J-M' 'Hemon-Ribaud, A' 'Courbion, G' _publ_section_title ; Sr2 Fe2 F10 . (H2 O), the first hydrated strontium iron(III) fluoride ; _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 1165 _journal_page_last 1166 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'Sr2 (Fe F5) (Fe (H2 O) F5)' _chemical_formula_sum 'F10 Fe2 H2 O Sr2' _chemical_name_systematic ; Distrontium pentfluoroferrate(III) aquapentafluoroferrate(III) ; _space_group_IT_number 64 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 64 _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.848(2) _cell_length_b 19.86699(400) _cell_length_c 10.773(3) _cell_volume 1679.7 _refine_ls_R_factor_all 0.0772 _cod_original_formula_sum 'H2 F10 Fe2 O Sr2' _cod_database_code 1000441 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 -x,-y,-z -x,y,z -x,1/2+y,1/2-z -x,1/2-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,-y,1/2+z 1/2+x,y,1/2-z 1/2-x,1/2-y,-z 1/2-x,1/2+y,z 1/2-x,y,1/2-z 1/2-x,-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 Sr1 0.0069(2) 0. -0.0007(2) 0.0114(2) 0. 0.0109(2) Sr2 0.0068(2) 0. 0. 0.0083(2) -0.0006(2) 0.0093(2) Fe1 0.0080(3) 0. -0.0013(3) 0.0066(3) 0. 0.0097(4) Fe2 0.0073(3) 0. 0. 0.0079(3) 0.0002(3) 0.0082(3) F1 0.0144(11) 0.0008(10) -0.002(1) 0.0124(9) -0.0025(9) 0.0141(11) F2 0.0077(10) 0.0013(9) 0.0001(11) 0.0145(10) -0.0032(10) 0.0211(12) F3 0.0137(11) -0.0024(10) -0.0006(11) 0.0166(10) 0.0107(11) 0.0265(14) F4 0.014(2) 0. 0. 0.016(2) -0.0024(13) 0.010(2) F5 0.018(2) 0. 0. 0.020(2) 0.002(2) 0.0107(14) F6 0.0094(15) 0. 0. 0.017(2) -0.001(2) 0.020(2) F7 0.0074(14) 0. 0. 0.0088(14) -0.0009(13) 0.015(2) O1 0.014(2) 0. 0. 0.0054(14) 0.003(2) 0.023(2) 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+ 8 e 0.25 0.28088(2) 0.25 1. 0 d Sr2 Sr2+ 8 f 0. 0.11917(3) 0.45274(5) 1. 0 d Fe1 Fe3+ 8 e 0.25 0.46627(4) 0.25 1. 0 d Fe2 Fe3+ 8 f 0. 0.18264(4) 0.06392(8) 1. 0 d F1 F1- 16 g 0.1994(3) 0.39572(11) 0.1356(2) 1. 0 d F2 F1- 16 g 0.2403(3) 0.18836(11) 0.0780(2) 1. 0 d F3 F1- 16 g 0.2919(3) 0.03352(11) 0.1268(3) 1. 0 d F4 F1- 8 f 0. 0.3010(2) 0.3880(3) 1. 0 d F5 F1- 8 f 0. 0.1800(2) 0.2468(4) 1. 0 d F6 F1- 8 f 0. 0.4704(2) 0.2890(4) 1. 0 d F7 F1- 8 f 0. 0.28067(15) 0.1019(3) 1. 0 d O1 O2- 8 f 0. 0.0841(2) 0.0472(4) 1. 0 d H1 H1+ 16 g 0.098(3) 0.0527(19) 0.083(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000442.cif
#------------------------------------------------------------------------------ #$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $ #$Revision: 202026 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000442.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_1000442 loop_ _publ_author_name 'Ollivier, Benoist' 'Retoux, Richard' 'Lacorre, Philippe' 'Massiot, Dominique' 'F\'erey, G\'erard' _publ_section_title ; Crystal structure of \k-alumina: an X-ray powder diffraction, TEM and NMR study ; _journal_coden_ASTM JMACEP _journal_issue 6 _journal_name_full 'Journal of Materials Chemistry' _journal_page_first 1049 _journal_page_last 1056 _journal_paper_doi 10.1039/a700054e _journal_volume 7 _journal_year 1997 _chemical_formula_structural 'Al2 O3' _chemical_formula_sum 'Al2 O3' _chemical_name_systematic 'Aluminium oxide - \k' _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 4.8437(2) _cell_length_b 8.3300(3) _cell_length_c 8.9547(4) _cell_volume 361.3 _refine_ls_R_factor_all 0.033 _cod_database_code 1000442 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,1/2+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 Al1 Al3+ 4 a 0.6787(6) 0.8416(4) 0. 1. 0 d Al2 Al3+ 4 a 0.1846(11) 0.3432(7) 0.7868(7) 1. 0 d Al3 Al3+ 4 a 0.8115(8) 0.6489(5) 0.6972(7) 1. 0 d Al4 Al3+ 4 a 0.6677(7) 0.4696(3) 0.9993(11) 1. 0 d O1 O2- 4 a 0.3290(16) 0.8313(9) 0.8927(7) 1. 0 d O2 O2- 4 a 0.0248(12) 0.4908(7) 0.6292(12) 1. 0 d O3 O2- 4 a 0.4717(13) 0.6647(8) 0.6381(11) 1. 0 d O4 O2- 4 a 0.5145(15) 0.6728(7) 0.1212(9) 1. 0 d O5 O2- 4 a 0.8608(16) 0.3301(11) 0.8662(7) 1. 0 d O6 O2- 4 a 0.3360(17) 0.4992(7) 0.9000(8) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 O2- -2.000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 8164808 2 AMCSD 0013079
1000443.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000443.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_1000443 loop_ _publ_author_name 'Maguer, J-J' 'Crosnier-Lopez, M P' 'Courbion, G' _publ_section_title ; "Chimie douce" synthesis and ab initio structure determination of (H3 O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 42 _journal_page_last 51 _journal_paper_doi 10.1006/jssc.1996.7145 _journal_volume 128 _journal_year 1997 _chemical_formula_structural '(H3 O) (Yb3 F10) (H2 O)' _chemical_formula_sum 'F10 H5 O2 Yb3' _chemical_name_systematic 'Oxonium triytterbium decafluoride 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 16 _cell_length_a 15.326(1) _cell_length_b 15.326(1) _cell_length_c 15.326(1) _cell_volume 3599.9 _refine_ls_R_factor_all 0.061 _cod_depositor_comments ; 1. Commenting out the "funny" dummy hydrogen sites; 2. Setting attached hydrogen couts at the O2 site (water) to 2, since this is the only obvious place for the two missing hydrogens per molecular unit; 3. Incresing the number of decimal places in the 1/3 occupancy of the O2 site so that computed summary formulae match the declare formulae ad least when computing in double precision floats. Saulius Gra\<zulis 2014-10-05 ; _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_original_formula_sum 'H5 F10 O2 Yb3' _cod_database_code 1000443 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 Yb1 Yb3+ 48 f 0.375 0.375 0.0531(1) 1. 0 d F1 F1- 96 h 0. 0.8749(4) 0.1251(4) 1. 0 d F2 F1- 32 e 0.2118(4) 0.2118(4) 0.2118(4) 1. 0 d F3 F1- 32 e 0.0538(4) 0.0538(4) 0.0538(4) 1. 0 d O1 O2- 16 d 0.5 0.5 0.5 1. 3 d O2 O2- 48 f 0.375 0.375 0.245(2) 0.333333333333333333 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Yb3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000444.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000444.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_1000444 loop_ _publ_author_name 'Maguer, J-J' 'Crosnier-Lopez, M P' 'Courbion, G' _publ_section_title ; "Chimie douce" synthesis and ab initio structure determination of (H3 O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 42 _journal_page_last 51 _journal_paper_doi 10.1006/jssc.1996.7145 _journal_volume 128 _journal_year 1997 _chemical_formula_structural 'K (Yb3 F10) (H2 O)' _chemical_formula_sum 'F10 H2 K O Yb3' _chemical_name_systematic ; Potassium triytterbium decafluoride hydrate - $-delta ; _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 16 _cell_length_a 15.339(1) _cell_length_b 15.339(1) _cell_length_c 15.339(1) _cell_volume 3609.0(4) _refine_ls_R_factor_all 0.061 _cod_depositor_comments ; 1. Commenting out the "funny" dummy hydrogen sites; 2. Setting attached hydrogen couts at the O2 site (water) to 2, since this is the only obvious place for the two missing hydrogens per molecular unit; 3. Incresing the number of decimal places in the 1/3 occupancy of the O2 site so that computed summary formulae match the declare formulae ad least when computing in double precision floats. Saulius Gra\<zulis 2014-10-05 Correcting cell constants and recalculating the cell volume after the abstract of the original paper (http://www.sciencedirect.com/science/article/pii/S0022459696971455) Saulius Gra\<zulis 2014-10-05 ; _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_original_formula_sum 'H2 F10 K O Yb3' _cod_database_code 1000444 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 Yb1 Yb3+ 48 f 0.375 0.375 0.0530(1) 1. 0 d F1 F1- 96 h 0. 0.8761(3) 0.1239(3) 1. 0 d F2 F1- 32 e 0.2131(3) 0.2131(3) 0.2131(3) 1. 0 d F3 F1- 32 e 0.0524(3) 0.0524(3) 0.0524(3) 1. 0 d K1 K1+ 16 d 0.5 0.5 0.5 1. 0 d O2 O2- 48 f 0.375 0.375 0.251(2) 0.333333333333333333 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Yb3+ 3.000 F1- -1.000 K1+ 1.000 O2- -2.000 H1+ 1.000
1000445.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000445.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_1000445 loop_ _publ_author_name 'Croguennec, L' 'Deniard, P' 'Brec, R' 'Couzi, M' 'Sourisseau, C' 'Fourquet, J L' 'Calage, Y' _publ_section_title ; Structural and spectroscopic evidence for hydrogen bonding induced (N H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 189 _journal_page_last 197 _journal_paper_doi 10.1006/jssc.1997.7269 _journal_volume 131 _journal_year 1997 _chemical_formula_structural '(N H4)2 (Fe F5)' _chemical_formula_sum 'F5 Fe H8 N2' _chemical_name_systematic ; Diammonium catena-pentafluoroferrate(III) - $-beta ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.3385(3) _cell_length_b 7.6191(2) _cell_length_c 11.0298(4) _cell_volume 532.7 _cod_original_formula_sum 'H8 F5 Fe N2' _cod_database_code 1000445 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag N1 N3- 4 c 0.428(1) 0.25 0.1958(9) 1. 4 d N2 N3- 4 c 0.510(1) 0.25 0.8584(9) 1. 4 d Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 4 c 0.0880(6) 0.25 0.0082(6) 1. 0 d F2 F1- 8 d 0.2271(7) 0.0521(5) 0.4367(5) 1. 0 d F3 F1- 8 d 0.1051(8) 0.5265(7) 0.1595(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number N3- -3.000 Fe3+ 3.000 F1- -1.000 H1+ 1.000
1000446.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000446.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_1000446 loop_ _publ_author_name 'Croguennec, L' 'Deniard, P' 'Brec, R' 'Couzi, M' 'Sourisseau, C' 'Fourquet, J L' 'Calage, Y' _publ_section_title ; Structural and spectroscopic evidence for hydrogen bonding induced (N H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 189 _journal_page_last 197 _journal_paper_doi 10.1006/jssc.1997.7269 _journal_volume 131 _journal_year 1997 _chemical_formula_structural '(N H4)2 (Fe F5)' _chemical_formula_sum 'F5 Fe H8 N2' _chemical_name_systematic ; Diammonium catena-pentafluoroferrate(III) - $-beta ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.3269(5) _cell_length_b 7.6076(2) _cell_length_c 10.9802(9) _cell_volume 528.5 _refine_ls_R_factor_all 0.013 _cod_original_formula_sum 'H8 F5 Fe N2' _cod_database_code 1000446 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag N1 N3- 4 c 0.442(4) 0.25 0.198(3) 1. 4 d N2 N3- 4 c 0.512(4) 0.25 0.854(3) 1. 4 d Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 4 c 0.081(1) 0.25 -0.002(2) 1. 0 d F2 F1- 8 d 0.225(2) 0.045(1) 0.442(1) 1. 0 d F3 F1- 8 d 0.102(2) 0.546(2) 0.163(1) 1. 0 d H1 H1+ 8 d 0.426(7) 0.3573 0.872(8) 1. 0 d H2 H1+ 4 c 0.64(1) 0.25 0.90(1) 1. 0 d H3 H1+ 4 c 0.55(2) 0.25 0.766(5) 1. 0 d H4 H1+ 8 d -1. -1. -1. 2. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number N3- -3.000 Fe3+ 3.000 F1- -1.000 H1+ 1.000
1000447.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000447.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_1000447 loop_ _publ_author_name 'Fompeyrine, J' 'Darriet, J' 'Maguer, J-J' 'Greneche, J M' 'Courbion, G' 'Roisnel, T' 'Rodriguez-Carvajal, J' _publ_section_title ; Magnetic properties and neutron diffraction study of the chlorofluoride series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn) ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 198 _journal_page_last 214 _journal_paper_doi 10.1006/jssc.1997.7352 _journal_volume 131 _journal_year 1997 _chemical_formula_structural 'Ba2 Ni2 F7 Cl' _chemical_formula_sum 'Ba2 Cl F7 Ni2' _chemical_name_systematic 'Dibarium dinickel heptafluoride chloride' _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 106.72(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.602(1) _cell_length_b 5.766(1) _cell_length_c 8.788(1) _cell_volume 368.9 _refine_ls_R_factor_all 0.094 _cod_database_code 1000447 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 Ba1 Ba2+ 2 e 0.3111(1) 0.25 0.5819(21) 1. 0 d Ba2 Ba2+ 2 e 0.3073(11) 0.25 0.0687(21) 1. 0 d Ni1 Ni2+ 2 e 0.8245(7) 0.25 0.7182(8) 1. 0 d Ni2 Ni2+ 2 e 0.8152(7) 0.25 0.1795(7) 1. 0 d Cl1 Cl1- 2 e 0.8832(5) 0.25 0.4710(8) 1. 0 d F1 F1- 4 f 0.6323(7) 0.0038(10) 0.1555(14) 1. 0 d F2 F1- 4 f 0.0023(10) -0.0035(18) 0.8269(5) 1. 0 d F3 F1- 4 f 0.6340(7) 0.0066(10) 0.6561(14) 1. 0 d F4 F1- 2 e 0.756(1) 0.25 0.9363(12) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ni2+ 2.000 Cl1- -1.000 F1- -1.000
1000448.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000448.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_1000448 loop_ _publ_author_name 'Fompeyrine, J' 'Darriet, J' 'Maguer, J-J' 'Greneche, J M' 'Courbion, G' 'Roisnel, T' 'Rodriguez-Carvajal, J' _publ_section_title ; Magnetic properties and neutron diffraction study of the chlorofluoride series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn) ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 198 _journal_page_last 214 _journal_paper_doi 10.1006/jssc.1997.7352 _journal_volume 131 _journal_year 1997 _chemical_formula_structural 'Ba2 Mn Ni F7 Cl' _chemical_formula_sum 'Ba2 Cl F7 Mn Ni' _chemical_name_systematic ; Dibarium manganese nickel heptafluoride chloride ; _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 106.63(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.746(1) _cell_length_b 5.820(1) _cell_length_c 8.898(1) _cell_volume 384.4 _refine_ls_R_factor_all 0.061 _cod_database_code 1000448 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 Ba1 Ba2+ 2 e 0.323(2) 0.25 0.576(3) 1. 0 d Ba2 Ba2+ 2 e 0.323(1) 0.25 0.081(3) 1. 0 d Mn1 Mn2+ 2 e 0.830(2) 0.25 0.723(3) 0.5 0 d Ni1 Ni2+ 2 e 0.830(2) 0.25 0.723(3) 0.5 0 d Mn2 Mn2+ 2 e 0.799(3) 0.25 0.164(3) 0.5 0 d Ni2 Ni2+ 2 e 0.799(3) 0.25 0.164(3) 0.5 0 d Cl1 Cl1- 2 e 0.881(1) 0.25 0.463(1) 1. 0 d F1 F1- 4 f 0.634(1) 0.004(1) 0.161(2) 1. 0 d F2 F1- 4 f -0.027(1) -0.032(2) 0.823(1) 1. 0 d F3 F1- 4 f 0.631(1) 0.009(1) 0.656(2) 1. 0 d F4 F1- 2 e 0.747(1) 0.25 0.938(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Mn2+ 2.000 Ni2+ 2.000 Cl1- -1.000 F1- -1.000
1000449.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000449.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_1000449 loop_ _publ_author_name 'Fompeyrine, J' 'Darriet, J' 'Maguer, J-J' 'Greneche, J M' 'Courbion, G' 'Roisnel, T' 'Rodriguez-Carvajal, J' _publ_section_title ; Magnetic properties and neutron diffraction study of the chlorofluoride series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn) ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 198 _journal_page_last 214 _journal_paper_doi 10.1006/jssc.1997.7352 _journal_volume 131 _journal_year 1997 _chemical_formula_structural 'Ba2 Fe Co F7 Cl' _chemical_formula_sum 'Ba2 Cl Co F7 Fe' _chemical_name_systematic 'Dibarium iron cobalt heptafluoride chloride' _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 106.80(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.749(1) _cell_length_b 5.771(1) _cell_length_c 8.950(1) _cell_volume 383.2 _refine_ls_R_factor_all 0.069 _cod_database_code 1000449 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 Ba1 Ba2+ 2 e 0.322(1) 0.25 0.586(2) 1. 0 d Ba2 Ba2+ 2 e 0.323(1) 0.25 0.075(3) 1. 0 d Fe1 Fe2+ 2 e 0.831(1) 0.25 0.709(2) 0.5 0 d Co1 Co2+ 2 e 0.831(1) 0.25 0.709(2) 0.5 0 d Fe2 Fe2+ 2 e 0.819(1) 0.25 0.172(1) 0.5 0 d Co2 Co2+ 2 e 0.819(1) 0.25 0.172(1) 0.5 0 d Cl1 Cl1- 2 e 0.876(1) 0.25 0.472(1) 1. 0 d F1 F1- 4 f 0.635(1) 0.008(1) 0.152(1) 1. 0 d F2 F1- 4 f 0.021(1) 0.043(1) 0.836(1) 1. 0 d F3 F1- 4 f 0.637(1) 0.002(1) 0.656(2) 1. 0 d F4 F1- 2 e 0.756(1) 0.25 0.938(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Fe2+ 2.000 Co2+ 2.000 Cl1- -1.000 F1- -1.000
1000450.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000450.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_1000450 loop_ _publ_author_name 'Mercier, N' 'Leblanc, M' 'Antic-Fidancev, E' 'Lemaitre-Blaise, M' _publ_section_title ; Structural and optical investigations of sodium europium carbonate Na3 Eu (C O3)3 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 33 _journal_page_last 40 _journal_paper_doi 10.1006/jssc.1997.7400 _journal_volume 132 _journal_year 1997 _chemical_formula_structural 'Na3 Eu (C O3)3' _chemical_formula_sum 'C3 Eu Na3 O9' _chemical_name_systematic 'Trisodium europium tricarbonate' _space_group_IT_number 40 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 40 _symmetry_space_group_name_Hall 'A 2 -2a' _symmetry_space_group_name_H-M 'A m a 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.942(2) _cell_length_b 11.024(3) _cell_length_c 7.147(2) _cell_volume 783.3 _refine_ls_R_factor_all 0.019 _cod_original_formula_sum 'Eu Na3 O9' _cod_database_code 1000450 loop_ _symmetry_equiv_pos_as_xyz 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 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 Na1 0.0118(5) 0. 0. 0.0067(4) 0.0024(20) 0.0094(5) Na2 0.0166(8) -0.0012(6) 0. 0.0124(6) 0. 0.0209(8) Na3 0.0137(7) 0. 0. 0.0102(6) 0.0022(6) 0.0170(7) Eu1 0.0070(5) 0. 0. 0.0061(5) 0.00045(9) 0.0077(5) C1 0.0093(8) -0.0007(7) 0.0016(7) 0.0104(8) .0000(6) 0.0086(7) C2 0.0137(13) 0. 0. 0.007(1) -0.0022(9) 0.0125(13) O1 0.0285(15) 0. 0. 0.0094(10) 0.0020(8) 0.0118(10) O2 0.0075(6) 0.0024(6) 0.0028(5) 0.0158(7) 0.0015(6) 0.0142(7) O3 0.0095(7) -0.0029(6) -0.0034(6) 0.0119(7) 0.0046(6) 0.0217(9) O4 0.0276(15) 0. 0. 0.0111(10) -0.0040(9) 0.0148(11) O5 0.0140(8) -0.0034(7) -0.0046(7) 0.0164(8) 0.0108(7) 0.0222(9) O6 0.0206(13) 0. 0. 0.0114(9) 0.0019(7) 0.0097(8) 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+ 4 b 0.25 0.7926(1) 0.0019(8) 1. 0 d Na2 Na1+ 4 a 0. 0. 0.0667(3) 1. 0 d Na3 Na1+ 4 b 0.25 0.0180(2) 0.3874(3) 1. 0 d Eu1 Eu3+ 4 b 0.25 0.72838(1) 0.5 1. 0 d C1 C4+ 8 c -0.0011(3) 0.2039(2) 0.3259(4) 1. 0 d C2 C4+ 4 b 0.25 0.0122(3) 0.7714(5) 1. 0 d O1 O2- 4 b 0.25 0.1158(3) 0.6924(4) 1. 0 d O2 O2- 8 c 0.1131(2) 0.1648(2) 0.2662(3) 1. 0 d O3 O2- 8 c 0.1093(2) 0.8586(2) 0.2991(3) 1. 0 d O4 O2- 4 b 0.25 0.4133(3) 0.1790(5) 1. 0 d O5 O2- 8 c 0.0101(2) 0.1969(2) -0.0830(4) 1. 0 d O6 O2- 4 b 0.25 0.0096(3) -0.0444(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 Eu3+ 3.000 C4+ 4.000 O2- -2.000
1000451.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000451.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_1000451 loop_ _publ_author_name 'Fourquet, J L' 'Duroy, H' 'Crosnier-Lopez, M P' _publ_section_title ; Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O ; _journal_coden_ASTM ZAACAB _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_page_first 439 _journal_page_last 443 _journal_paper_doi 10.1002/zaac.19976230170 _journal_volume 623 _journal_year 1997 _chemical_formula_structural 'Ba4 (Mo2 O5 F7) (H F2)3 (H2 O)' _chemical_formula_sum 'Ba4 F13 H5 Mo2 O6' _chemical_name_systematic ; Tetrabarium heptafluoropentaoxodimolybdate tris(hydrogendifluoride) hydrate ; _space_group_IT_number 58 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 58 _symmetry_space_group_name_Hall '-P 2 2n' _symmetry_space_group_name_H-M 'P n n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.49699(100) _cell_length_b 8.6939(5) _cell_length_c 11.5174(6) _cell_volume 1651.9 _refine_ls_R_factor_all 0.0295 _cod_original_formula_sum 'H5 Ba4 F13 Mo2 O6' _cod_database_code 1000451 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z x,y,-z 1/2-x,1/2+y,1/2+z 1/2+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 Ba1 0.0131(2) 0.0003(1) 0. 0.0090(2) 0. 0.0168(3) Ba2 0.0125(1) -0.0004(1) 0.0006(1) 0.0106(1) -0.0001(1) 0.0098(1) Ba3 0.0137(2) -0.0001(1) 0. 0.0088(2) 0. 0.0141(3) Mo1 0.0103(2) 0.0003(1) 0.0002(1) 0.0131(2) -0.0004(2) 0.0078(2) O1 0.0212(27) 0.0020(23) 0. 0.0199(27) 0. 0.0294(35) O2 0.0275(21) -0.0041(15) 0.0068(20) 0.0117(15) -0.0025(17) 0.0254(27) O3 0.0153(17) 0.0050(15) 0.0069(17) 0.0281(21) -0.0048(21) 0.0279(24) O4 0.0236(30) .0000(25) 0. 0.0342(32) 0. 0.0137(29) F1 0.0144(18) 0.0004(19) 0. 0.0167(20) 0. 0.0124(19) F2 0.0337(21) 0.0027(14) -0.0076(13) 0.0256(18) -0.0012(19) 0.0098(15) F3 0.0135(12) 0.0009(12) 0.0017(11) 0.0133(12) -0.0001(14) 0.0190(16) F4 0.0260(19) -0.0010(12) 0.0003(14) 0.0128(14) 0.0020(15) 0.0251(24) F5 0.0204(17) 0.0090(15) -0.0050(16) 0.0314(19) 0.0100(17) 0.0240(26) F6 0.0198(17) 0.0082(14) -0.0033(16) 0.0263(17) -0.0062(16) 0.0253(26) F7 0.0349(30) -0.0161(24) 0. 0.0276(28) 0. 0.0164(34) F8 0.0276(28) -0.0123(22) 0. 0.0243(26) 0. 0.0242(39) 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 g 0.3125(1) 0.0145(1) 0. 1. 0 d Ba2 Ba2+ 8 h 0.1106(1) 0.2545(1) 0.1799(1) 1. 0 d Ba3 Ba2+ 4 g 0.3090(1) 0.4878(1) 0. 1. 0 d Mo1 Mo6+ 8 h 0.3416(1) 0.2532(1) 0.3399(1) 1. 0 d O1 O2- 4 g 0.0654(4) 0.7527(7) 0.5 1. 2 d O2 O2- 8 h 0.3289(3) 0.4514(4) 0.3479(4) 1. 0 d O3 O2- 8 h 0.4416(3) 0.2339(5) 0.3047(5) 1. 0 d O4 O2- 4 g 0.3434(4) 0.2131(8) 0.5 1. 0 d F1 F1- 4 g 0.2932(3) 0.7473(56) 0.5 1. 0 d F2 F1- 8 h 0.3047(3) 0.2485(4) 0.1765(3) 1. 0 d F3 F1- 8 h 0.2105(2) 0.2513(3) 0.3699(3) 1. 0 d F4 F1- 8 h 0.1895(2) 0.5282(4) 0.1743(4) 1. 0 d F5 F1- 8 h 0.0605(2) 0.0624(5) 0.3575(4) 1. 1 d F6 F1- 8 h 0.0601(2) 0.4355(5) 0.3622(4) 1. 1 d F7 F1- 4 g 0.0447(4) 0.0978(7) 0. 1. 1 d F8 F1- 4 g 0.4457(4) 0.9210(7) 0.5 1. 1 d H8 H1+ 4 g -1. -1. -1. 5. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Mo6+ 6.000 O2- -2.000 F1- -1.000 H1+ 1.000
1000452.cif
#------------------------------------------------------------------------------ #$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $ #$Revision: 287519 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000452.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_1000452 loop_ _publ_author_name 'Laligant, Y' 'Calage, Y' 'Torres Tapia, E' 'Greneche, J M' 'Varret, F' 'Ferey, G' _publ_section_title ; Crystal structure of the inverse weberite Zn Fe F5 (H2 O)2, magnetic and moessbauer study of the antiferromagnet Zn Fe F5 (H2 O)2 and ferrimagnet Mn Fe F5 (H2 O)2 ; _journal_coden_ASTM JMMMDC _journal_name_full 'Journal of Magnetism and Magnetic Materials' _journal_page_first 283 _journal_page_last 290 _journal_paper_doi 10.1016/0304-8853(86)90040-5 _journal_volume 61 _journal_year 1986 _chemical_compound_source synthetic _chemical_formula_structural 'Zn Fe F5 (H2 O)2' _chemical_formula_sum 'F5 Fe H4 O2 Zn' _chemical_name_common 'Weberite (Zn,Fe) inverse' _chemical_name_systematic 'Zinc iron pentafluoride dihydrate' _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.475(1) _cell_length_b 10.766(1) _cell_length_c 6.594(1) _cell_volume 530.7 _refine_ls_R_factor_all 0.037 _cod_original_formula_sum 'H4 F5 Fe O2 Zn' _cod_database_code 1000452 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 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-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,-y,1/2+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 Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d Fe1 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d F1 F1- 4 e 0. 0.25 0.3318(4) 1. 0 d F2 F1- 16 j 0.2 0.1234(2) 0.0509(4) 1. 0 d O1 O2- 8 h 0.5 0.5651(3) 0.1971(7) 1. 0 d H1 H1+ 4 ? -1. -1. -1. 4. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Zn2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000 _cod_duplicate_entry 1000247
1000453.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000453.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_1000453 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 183 _journal_page_last 196 _journal_paper_doi 10.1088/0022-3719/15/2/004 _journal_volume 15 _journal_year 1982 _chemical_formula_structural 'Rb (Al F4)' _chemical_formula_sum 'Al F4 Rb' _chemical_name_systematic 'Rubidium tetrafluoroaluminate' _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 123 _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 3.6586(1) _cell_length_b 3.6586(1) _cell_length_c 6.3061(1) _cell_volume 84.4 _refine_ls_R_factor_all 0.0166 _cod_database_code 1000453 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 loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 Rb1 2.09(8) 0. 0. 2.09(8) 0. 5.6(1) F1 1.01(7) 0. 0. 4.1(1) 0. 4.89(8) F2 3.61 0. 0. 3.61 0. 1.48(8) 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+ 1 d 0.5 0.5 0.5 1. 0 d Al1 Al3+ 1 a 0. 0. 0. 1. 0 d F1 F1- 2 f 0.5 0. 0. 1. 0 d F2 F1- 2 g 0. 0. 0.2770(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 F1- -1.000
1000454.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000454.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_1000454 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 183 _journal_page_last 196 _journal_paper_doi 10.1088/0022-3719/15/2/004 _journal_volume 15 _journal_year 1982 _chemical_formula_structural 'Rb (Al F4)' _chemical_formula_sum 'Al F4 Rb' _chemical_name_systematic 'Rubidium tetrafluoroaluminate' _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 2 _cell_length_a 5.1375(1) _cell_length_b 5.1375(1) _cell_length_c 6.2912(1) _cell_volume 166.0 _refine_ls_R_factor_all 0.0304 _cod_database_code 1000454 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_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 Rb1 1.2(1) 0. 0. 1.2(1) 0. 4.5(2) F1 1.40(8) -1.01(7) 0. 1.40(8) 0. 4.3(1) F2 2.43(9) 0. 0. 2.43(9) 0. 1.6(2) 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 c 0. 0.5 0.5 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 1. 0 d F1 F1- 4 g 0.2801(3) 0.2199(3) 0. 1. 0 d F2 F1- 4 e 0. 0. 0.2771(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 F1- -1.000
1000455.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000455.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_1000455 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 183 _journal_page_last 196 _journal_paper_doi 10.1088/0022-3719/15/2/004 _journal_volume 15 _journal_year 1982 _chemical_formula_structural 'Rb (Al F4)' _chemical_formula_sum 'Al F4 Rb' _chemical_name_systematic 'Rubidium tetrafluoroaluminate' _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 2 _cell_length_a 5.1227(1) _cell_length_b 5.1227(1) _cell_length_c 6.2815(2) _cell_volume 164.8 _refine_ls_R_factor_all 0.0394 _cod_database_code 1000455 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_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 Rb1 0.7(1) 0. 0. 0.7(1) 0. 2.9(2) F1 0.97(6) -0.57(7) 0. 0.97(6) 0. 3.1(1) F2 1.76(7) 0. 0. 1.76(7) 0. 1.2(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 Rb1 Rb1+ 2 c 0. 0.5 0.5 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 1. 0 d F1 F1- 4 g 0.2841(3) 0.2159(3) 0. 1. 0 d F2 F1- 4 e 0. 0. 0.2776(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 F1- -1.000
1000456.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000456.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_1000456 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 183 _journal_page_last 196 _journal_paper_doi 10.1088/0022-3719/15/2/004 _journal_volume 15 _journal_year 1982 _chemical_formula_structural 'Rb (Al F4)' _chemical_formula_sum 'Al F4 Rb' _chemical_name_systematic 'Rubidium tetrafluoroaluminate' _space_group_IT_number 59 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2a' _symmetry_space_group_name_H-M 'P m m n :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.2285(2) _cell_length_b 7.2252(2) _cell_length_c 6.2624(1) _cell_volume 327.1 _refine_ls_R_factor_all 0.0425 _cod_original_sg_symbol_H-M 'P m m n Z' _cod_database_code 1000456 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,y,z x,1/2-y,z 1/2-x,1/2-y,z -x,-y,-z 1/2+x,-y,-z -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 0.25 0.25 0.480(2) 1. 0 d Rb2 Rb1+ 2 b 0.25 0.75 0.518(2) 1. 0 d Al1 Al3+ 4 c 0. 0. 0. 1. 0 d F1 F1- 4 e 0.25 -0.0304(8) .000(3) 1. 0 d F2 F1- 4 f 0.040(1) 0.25 0.0330(6) 1. 0 d F3 F1- 8 g -0.001(2) -0.0186(2) 0.2786(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 F1- -1.000
1000457.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000457.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_1000457 loop_ _publ_author_name 'Bulou, A' 'Nouet, J' _publ_section_title ; Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures ; _journal_coden_ASTM JPSOAW _journal_name_full 'Journal of Physics C' _journal_page_first 183 _journal_page_last 196 _journal_paper_doi 10.1088/0022-3719/15/2/004 _journal_volume 15 _journal_year 1982 _chemical_formula_structural 'Rb (Al F4)' _chemical_formula_sum 'Al F4 Rb' _chemical_name_systematic 'Rubidium tetrafluoroaluminate' _space_group_IT_number 59 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2a' _symmetry_space_group_name_H-M 'P m m n :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.2124(2) _cell_length_b 7.2073(2) _cell_length_c 6.2396(1) _cell_volume 324.3 _refine_ls_R_factor_all 0.0398 _cod_original_sg_symbol_H-M 'P m m n Z' _cod_database_code 1000457 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,y,z x,1/2-y,z 1/2-x,1/2-y,z -x,-y,-z 1/2+x,-y,-z -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 0.25 0.25 0.487(1) 1. 0 d Rb2 Rb1+ 2 b 0.25 0.75 0.533(1) 1. 0 d Al1 Al3+ 4 c 0. 0. 0. 1. 0 d F1 F1- 4 e 0.25 -0.0356(7) -0.021(1) 1. 0 d F2 F1- 4 f 0.0396(6) 0.25 0.0350(8) 1. 0 d F3 F1- 8 g -0.0098(6) -0.0232(3) 0.2786(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 F1- -1.000
1000458.cif
#------------------------------------------------------------------------------ #$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $ #$Revision: 208902 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000458.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_1000458 loop_ _publ_author_name 'Loiseau, T' 'Taulelle, F' 'Ferey, G' _publ_section_title ; Crystal structure and solid-state nuclear magnetic resonance characterization of an oxyfluorinated three-dimensional framework gallophosphate with ULM-4 structural type. Structural relationships with (Ga As O4)-2 ; _journal_coden_ASTM MCMTEV _journal_name_full 'Microporous Materials' _journal_page_first 83 _journal_page_last 93 _journal_paper_doi 10.1016/S0927-6513(96)00094-6 _journal_volume 9 _journal_year 1997 _chemical_formula_structural ; (Ga3 (P O4)3 F2) ((N H3) (C H2)3 (N H3))0.75 (H3 O)0.5 ; _chemical_formula_sum 'C2.25 H10.5 F2 Ga3 N1.5 O12.5 P3' _chemical_name_systematic ; Trigallium tris(phosphate(V)) difluoride - 1,3-diaminopropane - oxonium (1/0.75/0.5) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 94.21(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.674(1) _cell_length_b 10.190(2) _cell_length_c 16.82599(300) _cell_volume 1483.2 _refine_ls_R_factor_all 0.045 _cod_depositor_comments ; Correcting the summary chemical formula by changing it from 'F2 Ga3 H10.5 N1.5 O12.5 P3' to 'C2.25 H10.5 F2 Ga3 N1.5 O12.5 P3'. Antanas Vaitkus, 2018-07-07 Removing dummy hydrogen atoms. Antanas Vaitkus, 2018-07-07 ; _cod_original_formula_sum 'H10.5 F2 Ga3 N1.5 O12.5 P3' _cod_database_code 1000458 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-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 Ga1 Ga3+ 4 e 0.2689(1) 0.8271(1) 0.2010(1) 1. 0 d Ga2 Ga3+ 4 e 0.9248(1) 0.6608(1) 0.2317(1) 1. 0 d Ga3 Ga3+ 4 e 0.4165(1) 0.8519(1) 0.4029(1) 1. 0 d P1 P5+ 4 e 0.0963(2) 0.6419(2) 0.0713(1) 1. 0 d P2 P5+ 4 e 0.6239(2) 0.8541(2) 0.2565(1) 1. 0 d P3 P5+ 4 e 0.2215(2) 0.6252(2) 0.3370(1) 1. 0 d F1 F1- 4 e 0.0483(6) 0.8284(6) 0.2204(3) 1. 0 d F2 F1- 4 e 0.2966(7) 0.9192(5) 0.3036(3) 1. 0 d O1 O2- 4 e 0.2337(7) 0.7207(6) 0.1063(4) 1. 0 d O2 O2- 4 e 0.3480(8) 0.0033(6) 0.4499(4) 1. 0 d O3 O2- 4 e 0.9692(8) 0.6237(7) 0.1292(4) 1. 0 d O4 O2- 4 e 0.5324(8) 0.7873(6) 0.4962(4) 1. 0 d O5 O2- 4 e 0.5795(8) 0.8175(7) 0.3407(4) 1. 0 d O6 O2- 4 e 0.4902(7) 0.8342(6) 0.1920(4) 1. 0 d O7 O2- 4 e 0.8155(8) 0.4955(6) 0.2428(4) 1. 0 d O8 O2- 4 e 0.7522(8) 0.7612(7) 0.2358(4) 1. 0 d O9 O2- 4 e 0.2951(7) 0.6656(6) 0.2617(4) 1. 0 d O10 O2- 4 e 0.0433(7) 0.6388(7) 0.3268(4) 1. 0 d O11 O2- 4 e 0.2760(8) 0.7133(6) 0.4094(4) 1. 0 d O12 O2- 4 e 0.2339(8) 0.9848(6) 0.1395(4) 1. 0 d N1 N2- 4 e 0.999(1) 0.028(1) 0.3507(7) 1. 3 d C1 C0 2 b 0. 0. 0.5 1. 2 d C2 C0 4 e 0.970(3) 0.951(3) 0.418(2) 0.5 2 d C3 C0 4 e 0.965(4) 0.073(3) 0.433(2) 0.5 2 d O13 O2- 4 e 0.4487(10) 0.5096(8) 0.5240(5) 0.5 3 d N2 N2- 4 e 0.3325(20) 0.4663(17) 0.5922(10) 0.167 3 d C4 C0 4 e 0.3325(20) 0.4663(17) 0.5922(10) 0.25 2 d N3 N2- 4 e 0.1901(20) 0.4207(18) 0.5472(10) 0.167 3 d C5 C0 4 e 0.1901(20) 0.4207(18) 0.5472(10) 0.25 2 d N4 N2- 4 e 0.0631(18) 0.5348(16) 0.5245(9) 0.167 3 d C6 C0 4 e 0.0631(18) 0.5348(16) 0.5245(9) 0.25 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Ga3+ 3.000 P5+ 5.000 F1- -1.000 O2- -2.000 N2- -2.000 C0 0.000 H1+ 1.000 H0 0.000
1000459.cif
#------------------------------------------------------------------------------ #$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $ #$Revision: 208902 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000459.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_1000459 loop_ _publ_author_name 'Francois, M' 'Renaudin, G' 'Evrard, O' _publ_section_title ; A cementitious compound with composition 3CaO . Al2O3 . CaCO3 . 11H2O ; _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 1214 _journal_page_last 1217 _journal_volume 54 _journal_year 1998 _chemical_formula_structural 'Ca4 Al2 (O H)12 (C O3) (H2 O)5' _chemical_formula_sum 'C H22 Al2 Ca4 O20' _chemical_name_systematic ; Tetracalcium dialuminium dodecahydroxide carbonate pentahydrate ; _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_equiv_pos_as_xyz x,y,z _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 64.77(2) _cell_angle_beta 82.75(2) _cell_angle_gamma 81.43(2) _cell_formula_units_Z 1 _cell_length_a 5.7747(14) _cell_length_b 8.4689(11) _cell_length_c 9.923(3) _cell_volume 433.0 _refine_ls_R_factor_all 0.027 _cod_depositor_comments ; Correcting the summary chemical formula by changing it from 'Al2 Ca4 H22 O20' to 'C H22 Al2 Ca4 O20'. Antanas Vaitkus, 2018-07-07 ; _cod_original_formula_sum 'H22 Al2 Ca4 O20' _cod_database_code 1000459 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 Ca1 0.0079(3) 0.0001(2) -0.0027(2) 0.0099(3) -0.0012(2) 0.0069(3) Ca2 0.0077(3) -0.0011(2) -0.0018(2) 0.0095(3) -0.0009(3) 0.0071(3) Ca3 0.0078(3) -0.0002(2) -0.0029(2) 0.0098(3) -0.0011(2) 0.0070(3) Ca4 0.0081(3) -0.0011(2) -0.0021(2) 0.0096(3) -0.0007(3) 0.0069(3) Al1 0.0061(3) -0.0002(2) -0.0021(2) 0.0077(3) -0.0012(2) 0.0050(3) Al2 0.0066(3) -0.0002(2) -0.0018(2) 0.0074(3) -0.0010(2) 0.0051(3) O1 0.012(1) -0.0024(8) -0.0019(9) 0.0098(11) -0.0042(9) 0.0097(12) O2 0.0112(10) -0.0019(8) -0.0026(9) 0.0099(10) -0.0035(9) 0.0078(11) O3 0.0089(10) 0.0016(8) -0.0032(9) 0.0102(10) -0.0047(9) 0.0115(12) O4 0.0089(10) 0.0003(8) -0.0021(9) 0.0093(10) -0.0042(9) 0.0115(12) O5 0.0109(10) -0.0015(8) -0.0033(9) 0.0102(10) -0.0035(9) 0.0076(12) O6 0.0129(11) -0.0023(8) -0.0022(9) 0.0111(11) -0.0036(9) 0.0091(12) O7 0.0094(10) 0.0012(8) -0.0028(9) 0.0101(10) -0.0040(9) 0.0080(11) O8 0.0088(10) .0000(8) -0.0014(8) 0.009(1) -0.0027(9) 0.0099(12) O9 0.0101(10) -0.0005(8) -0.0027(8) 0.0108(10) -0.0034(9) 0.0069(10) O10 0.0106(11) 0.0019(8) -0.0026(8) 0.0136(11) -0.0040(9) 0.0052(10) O11 0.0107(11) 0.0018(8) -0.0024(8) 0.012(1) -0.0035(9) 0.0052(10) O12 0.0106(11) -0.0007(8) -0.0023(8) 0.0125(10) -0.0035(9) 0.0067(10) O13 0.0261(15) 0.0032(12) -0.0090(13) 0.0288(14) -0.0159(13) 0.0318(17) O14 0.0207(13) -0.004(1) -0.0017(11) 0.0196(12) -0.0110(11) 0.0243(15) O15 0.0253(15) -0.0053(11) 0.0006(11) 0.0226(12) -0.0096(12) 0.0225(15) O16 0.0242(10) 0.0005(8) -0.0047(8) 0.0306(10) -0.0132(9) 0.0243(11) O17 0.0405(12) -0.0003(9) -0.0042(10) 0.0269(10) -0.0127(9) 0.0250(12) O18 0.0261(10) -0.0010(8) -0.0092(8) 0.0298(10) -0.0085(8) 0.0232(10) O19 0.0138(11) -0.0028(9) -0.0042(10) 0.0203(12) -0.0094(10) 0.0233(14) O20 0.0206(8) -0.0042(7) -0.0023(7) 0.0226(8) -0.0122(7) 0.0236(9) C1 0.0127(9) 0.0020(8) -0.0020(8) 0.0171(10) -0.0126(9) 0.0175(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 Ca1 Ca2+ 1 a 0.51859(6) 0.12026(5) 0.80513(5) 1. 0 d Ca2 Ca2+ 1 a 0.47978(7) 0.88820(5) 0.19288(5) 1. 0 d Ca3 Ca2+ 1 a 0.01418(6) 0.62138(5) 0.30979(5) 1. 0 d Ca4 Ca2+ 1 a 0.97700(6) 0.38122(5) 0.69525(5) 1. 0 d Al1 Al3+ 1 a .0000(2) 0.00021(16) -0.00018(14) 1. 0 d Al2 Al3+ 1 a 0.4929(2) 0.50613(16) 0.50349(14) 1. 0 d O1 O2- 1 a 0.1537(4) 0.2112(3) 0.9215(3) 1. 0 d O2 O2- 1 a 0.8474(4) 0.7896(3) 0.0808(3) 1. 0 d O3 O2- 1 a 0.3064(4) 0.8910(3) 0.9790(3) 1. 0 d O4 O2- 1 a 0.6953(4) 0.1150(3) 0.0185(3) 1. 0 d O5 O2- 1 a 0.3452(4) 0.2925(3) 0.5784(3) 1. 0 d O6 O2- 1 a 0.6416(4) 0.7186(3) 0.4259(3) 1. 0 d O7 O2- 1 a 0.7985(4) 0.3945(3) 0.4857(3) 1. 0 d O8 O2- 1 a 0.1862(4) 0.6129(3) 0.5262(3) 1. 0 d O9 O2- 1 a 0.0678(4) 0.9336(3) 0.2025(3) 1. 0 d O10 O2- 1 a 0.9301(4) 0.0676(3) 0.7998(3) 1. 0 d O11 O2- 1 a 0.4271(4) 0.5743(3) 0.3012(3) 1. 0 d O12 O2- 1 a 0.5640(4) 0.4347(3) 0.7062(3) 1. 0 d O13 O2- 1 a 0.5887(5) 0.9018(4) 0.6866(4) 1. 0 d O14 O2- 1 a 0.4084(5) 0.1055(4) 0.3088(3) 1. 0 d O15 O2- 1 a 0.9112(5) 0.6001(4) 0.8143(3) 1. 0 d O16 O2- 1 a 0.3436(5) 0.5562(4) 0.9531(4) 1. 0 d O17 O2- 1 a 0.1221(6) 0.9433(4) 0.5596(4) 1. 0 d O18 O2- 1 a 0.7565(5) 0.4126(4) 0.0904(3) 1. 0 d O19 O2- 1 a 0.0767(4) 0.3952(3) 0.2037(3) 1. 0 d O20 O2- 1 a 0.8248(5) 0.1929(4) 0.3118(3) 1. 0 d C1 C4+ 1 a 0.8852(5) 0.3334(4) 0.2016(4) 1. 0 d H1 H1+ 1 a 0.181(6) 0.241(5) 0.992(3) 1. 0 d H2 H1+ 1 a 0.842(7) 0.719(4) 0.032(4) 1. 0 d H3 H1+ 1 a 0.309(7) 0.807(4) 0.942(4) 1. 0 d H4 H1+ 1 a 0.690(7) 0.218(3) 0.022(4) 1. 0 d H5 H1+ 1 a 0.347(7) 0.225(4) 0.526(4) 1. 0 d H6 H1+ 1 a 0.664(6) 0.746(5) 0.503(3) 1. 0 d H7 H1+ 1 a 0.798(7) 0.314(4) 0.445(4) 1. 0 d H8 H1+ 1 a 0.173(7) 0.724(3) 0.519(4) 1. 0 d H9 H1+ 1 a 0.004(6) 0.968(5) 0.277(4) 1. 0 d H10 H1+ 1 a 1.025(6) 0.005(4) 0.755(4) 1. 0 d H11 H1+ 1 a 0.502(6) 0.499(4) 0.268(4) 1. 0 d H12 H1+ 1 a 0.504(6) 0.468(5) 0.782(4) 1. 0 d H13 H1+ 1 a 0.676(5) 0.798(4) 0.736(4) 1. 0 d H14 H1+ 1 a 0.430(5) 0.853(5) 0.695(5) 1. 0 d H15 H1+ 1 a 0.308(5) 0.205(3) 0.268(4) 1. 0 d H16 H1+ 1 a 0.543(5) 0.143(5) 0.313(5) 1. 0 d H17 H1+ 1 a 1.049(5) 0.627(5) 0.817(5) 1. 0 d H18 H1+ 1 a 0.872(6) 0.534(4) 0.914(3) 1. 0 d H19 H1+ 1 a 0.490(5) 0.490(6) 0.996(5) 1. 0 d H20 H1+ 1 a 0.233(5) 0.496(4) 1.032(4) 1. 0 d H21 H1+ 1 a -0.022(5) 0.983(6) 0.519(5) 1. 0 d H22 H1+ 1 a 0.241(5) 0.988(5) 0.488(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Al3+ 3.000 O2- -2.000 C4+ 4.000 H1+ 1.000
1000460.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000460.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_1000460 loop_ _publ_author_name 'Colombet, P' 'Leblanc, A' 'Danot, M' 'Rouxel, J' _publ_section_title ; Structural aspects and magnetic properties of the lamellar compound Cu0.5 Cr0.5 P S3 ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 174 _journal_page_last 184 _journal_paper_doi 10.1016/0022-4596(82)90200-6 _journal_volume 41 _journal_year 1982 _chemical_formula_structural '(Cu0.5 Cr0.5) P S3' _chemical_formula_sum 'Cr0.5 Cu0.5 P S3' _chemical_name_systematic ; Copper chromium phosphorus sulfide (0.5/0.5/1/3) ; _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 107.09(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 5.916(1) _cell_length_b 10.246(2) _cell_length_c 13.415(5) _cell_volume 777.2 _exptl_crystal_density_meas 3.08 _refine_ls_R_factor_all 0.056 _cod_original_formula_sum 'Cr.5 Cu.5 P S3' _cod_database_code 1000460 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_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 S1 0.0085(3) 0.0041(3) 0.0067(3) 0.0149(4) 0.0062(3) 0.0168(4) S2 0.0114(3) 0.0056(3) 0.0076(3) 0.0135(4) 0.0062(3) 0.0162(4) S3 0.0092(3) 0.0022(3) -0.0027(3) 0.0094(4) -0.0011(3) 0.0176(4) P1 0.0061(3) -0.0002(3) 0.0021(3) 0.0093(4) -0.0002(3) 0.0109(4) Cr1 0.0053(3) -0.0054(13) 0.0022(2) 0.0082(4) 0.0015(16) 0.0108(3) Cu1 0.0241(11) .0000(9) 0.051(2) 0.0127(10) -0.0006(21) 0.1709(46) Cu2 0.0448(33) -0.0022(58) 0.0384(75) 0.0503(37) 0.0007(47) 0.0888(123) 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 S1 S0 8 f 0.2471(2) 0.1823(1) 0.3736(1) 1. 0 d S2 S0 8 f 0.2656(2) 0.1724(1) 0.8736(1) 1. 0 d S3 S0 8 f 0.7240(2) 0.9956(1) 0.3757(1) 1. 0 d P1 P0 8 f 0.0533(2) 0.3319(1) 0.8344(1) 1. 0 d Cr1 Cr0 4 e 0. 0.3351(1) 0.25 1. 0 d Cu1 Cu0 8 f 0.0607(5) 0.0021(3) 0.3482(5) 0.33 0 d Cu2 Cu0 8 f 0.4966(37) 0.5020(9) 0.2670(14) 0.17 0 d loop_ _atom_type_symbol _atom_type_oxidation_number S0 0.000 P0 0.000 Cr0 0.000 Cu0 0.000
1000461.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000461.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_1000461 loop_ _publ_author_name 'Courbion, G' 'de Pape, R' 'Knoke, G' 'Babel, D' _publ_section_title ; Structures of cesium containing fluorides, VI:The pyrochlore-related layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 353 _journal_page_last 361 _journal_paper_doi 10.1016/S0022-4596(83)80013-9 _journal_volume 49 _journal_year 1983 _chemical_formula_structural 'Cs4 Cr5 F18.24' _chemical_formula_sum 'Cr5 Cs4 F18.24' _chemical_name_systematic 'Caesium chromium fluoride (4/5/18.24)' _space_group_IT_number 164 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 164 _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 7.2 _cell_length_b 7.2 _cell_length_c 10.679 _cell_volume 479.4 _refine_ls_R_factor_all 0.045 _cod_database_code 1000461 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z x,x-y,z y-x,y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z -x,y-x,-z x-y,-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 Cs1 0.0328(2) 0.0164(1) 0. 0.0328(2) 0. 0.0574(5) Cs2 0.0578(4) 0.0289(2) 0. 0.0578(4) 0. 0.0212(3) Cr1 0.0170(3) 0.0085(2) 0. 0.0170(3) 0. 0.0118(4) Cr2 0.0162(3) 0.0050(2) -0.0005(2) 0.0100(4) -0.0009(3) 0.0164(3) F1 0.0302(12) 0.0047(16) 0.0074(10) 0.0302(12) -0.0074(10) 0.0442(19) F2 0.0445(16) 0.0359(18) -0.0008(6) 0.0445(16) 0.0008(6) 0.0214(12) F3 0.0568(21) 0.0457(23) -0.0029(7) 0.0568(21) 0.0029(7) 0.0268(15) 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 Cs1 Cs1+ 2 c 0. 0. 0.22765(9) 1. 0 d Cs2 Cs1+ 2 d 0.3333 0.6667 0.37306(7) 1. 0 d Cr1 Cr3+ 2 d 0.3333 0.6667 0.71642(11) 1. 0 d Cr2 Cr3+ 3 e 0.5 0. 0. 1. 0 d F1 F1- 6 i 0.20391(37) -0.20391(37) 0.03982(38) 1. 0 d F2 F1- 6 i 0.54121(27) -0.54121(27) 0.17326(28) 1. 0 d F3 F1- 6 i 0.79060(32) -0.79060(32) 0.37818(32) 1. 0 d F4 F1- 1 b 0. 0. 0.5 0.24(3) 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Cr3+ 2.848 F1- -1.000
1000462.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000462.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_1000462 loop_ _publ_author_name 'Courbion, G' 'de Pape, R' 'Knoke, G' 'Babel, D' _publ_section_title ; Structures of cesium containing fluorides, VI:The pyrochlore-related layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 353 _journal_page_last 361 _journal_paper_doi 10.1016/S0022-4596(83)80013-9 _journal_volume 49 _journal_year 1983 _chemical_formula_structural 'Cs4 Co Cr4 F18.24' _chemical_formula_sum 'Co Cr4 Cs4 F18.24' _chemical_name_systematic 'Tetracaesium cobalt tetrachromium fluoride' _space_group_IT_number 164 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 164 _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 7.203 _cell_length_b 7.203 _cell_length_c 10.761 _cell_volume 483.5 _exptl_crystal_density_meas 3.87 _refine_ls_R_factor_all 0.041 _cod_database_code 1000462 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z x,x-y,z y-x,y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z -x,y-x,-z x-y,-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 Cs1 0.0415(3) 0.0208(2) 0. 0.0415(3) 0. 0.0741(7) Cs2 0.0690(4) 0.0345(2) 0. 0.0690(4) 0. 0.0256(4) Cr1 0.0157(4) 0.0078(2) 0. 0.0157(4) 0. 0.0114(6) Cr2 0.0104(3) 0.0037(2) -0.0021(8) 0.0075(4) -0.0010(4) 0.0167(5) Co1 0.0104(3) 0.0037(2) -0.0021(8) 0.0075(4) -0.0010(4) 0.0167(5) F1 0.0185(10) 0.0048(12) 0.0043(8) 0.0185(10) -0.0043(8) 0.0332(17) F2 0.0337(13) 0.0272(15) -0.0009(7) 0.0337(13) 0.0009(7) 0.0221(15) F3 0.0466(15) 0.0329(17) 0.0005(8) 0.0466(15) -0.0005(8) 0.0303(18) 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 Cs1 Cs1+ 2 c 0. 0. 0.22510(11) 1. 0 d Cs2 Cs1+ 2 d 0.3333 0.6667 0.37383(8) 1. 0 d Cr1 Cr3+ 2 d 0.3333 0.6667 0.71764(13) 1. 0 d Cr2 Cr3+ 3 e 0.5 0. 0. 0.667 0 d Co1 Co2+ 3 e 0.5 0. 0. 0.333 0 d F1 F1- 6 i 0.20494(27) -0.20494(27) 0.03863(33) 1. 0 d F2 F1- 6 i 0.54091(25) -0.54091(25) 0.17336(31) 1. 0 d F3 F1- 6 i 0.79331(30) -0.79331(30) 0.37813(35) 1. 0 d F4 F1- 1 b 0. 0. 0.5 0.24 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Cr3+ 3.000 Co2+ 2.000 F1- -1.000
1000463.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000463.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_1000463 loop_ _publ_author_name 'Attfield, J. P.' 'Ferey, G.' _publ_section_title ; Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 132 _journal_page_last 138 _journal_paper_doi 10.1016/0022-4596(89)90232-6 _journal_volume 82 _journal_year 1989 _chemical_formula_structural 'La2 O2 (C O3)' _chemical_formula_sum 'C La2 O5' _chemical_name_systematic 'Lanthanum dioxide carbonate' _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 4.0755(6) _cell_length_b 4.0755(6) _cell_length_c 15.957(1) _cell_volume 229.5 _refine_ls_R_factor_all 0.075 _cod_database_code 1000463 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_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 La1 0.224(2) 0.112 0. 0.224(2) 0. 0.336(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 La1 La3+ 4 f 0.33333 0.66667 0.09570(4) 1. 0 d O1 O2- 4 f 0.33333 0.66667 0.5577(3) 1. 0 d O2 O2- 4 e 0. 0. 0.1786(4) 1. 0 d O3 O2- 6 h 0.235(2) 0.470(3) 0.25 0.333 0 d C1 C4+ 6 h 0.040(6) 0.080(9) 0.25 0.333 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 O2- -2.000 C4+ 4.000
1000464.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000464.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_1000464 loop_ _publ_author_name 'Attfield, J. P.' 'Ferey, G.' _publ_section_title ; Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 132 _journal_page_last 138 _journal_paper_doi 10.1016/0022-4596(89)90232-6 _journal_volume 82 _journal_year 1989 _chemical_formula_analytical 'Li.3 La2 O2 C O3' _chemical_formula_structural 'La2 O2.3 (C O3)0.85' _chemical_formula_sum 'C0.85 La2 O4.85' _chemical_name_systematic 'Lanthanum oxide carbonate (2/2.3/0.85)' _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 4.0852(4) _cell_length_b 4.0852(4) _cell_length_c 16.2211(6) _cell_volume 234.4 _refine_ls_R_factor_all 0.094 _cod_database_code 1000464 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_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 La1 0.438(2) 0.219 0. 0.438(2) 0. 0.674(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 La1 La3+ 4 f 0.33333 0.66667 0.09422(5) 1. 0 d O1 O2- 4 f 0.33333 0.66667 0.5566(4) 1. 0 d O2 O2- 4 e 0. 0. 0.1804(7) 1. 0 d O3 O2- 6 h 0.228(2) 0.456(3) 0.25 0.282(7) 0 d C1 C4+ 6 h 0.058(5) 0.116(7) 0.25 0.282(7) 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.150 O2- -2.000 C4+ 4.000
1000465.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000465.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_1000465 loop_ _publ_author_name 'Attfield, J. P.' 'Ferey, G.' _publ_section_title ; Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 132 _journal_page_last 138 _journal_paper_doi 10.1016/0022-4596(89)90232-6 _journal_volume 82 _journal_year 1989 _chemical_formula_structural 'Li0.52 La2 O2.52 (C O3)0.74' _chemical_formula_sum 'C0.74 La2 Li0.52 O4.74' _chemical_name_systematic ; Lithium lanthanum oxide carbonate (0.52/2/2.52/0.74) ; _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 4.0580(1) _cell_length_b 4.0580(1) _cell_length_c 16.22189(10) _cell_volume 231.3 _refine_ls_R_factor_all 0.053 _cod_original_formula_sum 'La2 Li.52 O4.74' _cod_database_code 1000465 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_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 La1 0.45(4) 0.225 0. 0.45(4) 0. 0.82(9) O1 0.33(5) 0.165 0. 0.33(5) 0. 1.2(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 La1 La3+ 4 f 0.33333 0.66667 0.0943(1) 1. 0 d O1 O2- 4 f 0.33333 0.66667 0.5569(2) 1. 0 d O2 O2- 12 k -0.0341(6) -0.0681(9) 0.1755(4) 0.266(4) 0 d O3 O2- 6 h 0.228(1) 0.456(2) 0.25 0.247(5) 0 d O4 O2- 12 k 0.262(6) 0.131(3) 0.133(1) 0.067(4) 0 d C1 C4+ 6 h 0.0470(9) 0.094(1) 0.25 0.247(5) 0 d Li1 Li1+ 2 d 0.66667 0.33333 0.25 0.52(1) 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 O2- -2.000 C4+ 4.000 Li1+ 1.000
1000466.cif
#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000466.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_1000466 loop_ _publ_author_name 'Benghalem, A' 'Leblanc, M' 'Calage, Y' _publ_section_title ; Room-temperature structure of iron(II) hexafluorostannate(IV) hexahydrate ; _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 2453 _journal_page_last 2454 _journal_volume 46 _journal_year 1990 _chemical_formula_structural '(Fe (H2 O)6) (Sn F6)' _chemical_formula_sum 'F6 Fe H12 O6 Sn' _chemical_name_systematic 'Hexaaquairon hexafluorostannate' _space_group_IT_number 148 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 9.826(2) _cell_length_b 9.826(2) _cell_length_c 10.106(2) _cell_volume 845.0 _database_code_amcsd 0010243 _exptl_crystal_density_diffrn 2.338 _exptl_crystal_density_meas 2.34 _refine_ls_R_factor_all 0.029 _cod_original_sg_symbol_H-M 'R -3 H' _cod_original_formula_sum 'H12 F6 Fe O6 Sn' _cod_database_code 1000466 _amcsd_formula_title FeSnF6.6H2O loop_ _space_group_symop_operation_xyz x,y,z -y,x-y,z y-x,-x,z -x,-y,-z y,y-x,-z x-y,x,-z 1/3+x,2/3+y,2/3+z 2/3+x,1/3+y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-x,2/3-y,2/3-z 2/3-x,1/3-y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x-y,1/3+x,1/3-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 Fe1 0.0282(2) 0.0141(1) 0. 0.0282(2) 0. 0.0193(3) Sn1 0.0251(1) 0.0125(1) 0. 0.0251(1) 0. 0.0155(1) F1 0.0639(9) 0.0028(7) -0.0084(6) 0.0369(7) -0.0054(6) 0.0284(6) O1 0.0461(8) 0.0129(8) 0.0010(7) 0.076(1) 0.0122(8) 0.0380(8) 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 Fe1 Fe2+ 3 b 0. 0. 0.5 1. 0 d Sn1 Sn4+ 3 a 0. 0. 0. 1. 0 d F1 F1- 18 f 0.1460(2) 0.1718(2) 0.1126(2) 1. 0 d O1 O2- 18 f 0.1840(3) 0.1701(3) 0.3813(2) 1. 0 d H1 H1+ 18 f 0.310(5) 0.223(5) 0.411(4) 1. 0 d H2 H1+ 18 f 0.161(6) 0.151(5) 0.271(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 Sn4+ 4.000 F1- -1.000 O2- -2.000 H1+ 1.000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0010243
1000467.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000467.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_1000467 loop_ _publ_author_name 'Daniel, Ph' 'Bulou, A' 'Rousseau, M' 'Nouet, J' 'Fourquet, J L' 'Leblanc, M' 'Burriel, R' _publ_section_title ; A study of the structural phase transitions in Al F3: X-ray powder diffraction, DSC and Raman scattering investigations of the lattice dynamics and phonon spectrum ; _journal_coden_ASTM JCOMEL _journal_name_full 'Journal of Physics: Condensed Matter' _journal_page_first 5663 _journal_page_last 5677 _journal_paper_doi 10.1088/0953-8984/2/26/003 _journal_volume 2 _journal_year 1990 _chemical_formula_structural 'Al F3' _chemical_formula_sum 'Al F3' _chemical_name_systematic 'Aluminium fluoride' _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 4.9305(6) _cell_length_b 4.9305(6) _cell_length_c 12.4462(7) _cell_volume 262.0 _refine_ls_R_factor_all 0.026 _cod_original_sg_symbol_H-M 'R -3 c H' _cod_database_code 1000467 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 1/3+x,2/3+y,2/3+z 2/3+x,1/3+y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-y,2/3-x,1/6+z 2/3-y,1/3-x,5/6+z 1/3+x,2/3+x-y,1/6+z 2/3+x,1/3+x-y,5/6+z 1/3-x+y,2/3+y,1/6+z 2/3-x+y,1/3+y,5/6+z 1/3-x,2/3-y,2/3-z 2/3-x,1/3-y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+y,2/3+x,1/6-z 2/3+y,1/3+x,5/6-z 1/3-x,2/3-x+y,1/6-z 2/3-x,1/3-x+y,5/6-z 1/3+x-y,2/3-y,1/6-z 2/3+x-y,1/3-y,5/6-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 Al1 Al3+ 6 b 0. 0. 0. 1. 0 d F1 F1- 18 e 0.4275(2) 0. 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 F1- -1.000
1000468.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000468.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_1000468 loop_ _publ_author_name 'Daniel, P' 'Bulou, A' 'Leblanc, M' 'Rousseau, M' 'Nouet, J' _publ_section_title 'Structural and vibrational study of V F3' _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 413 _journal_page_last 420 _journal_paper_doi 10.1016/0025-5408(90)90175-2 _journal_volume 25 _journal_year 1990 _chemical_formula_structural 'V F3' _chemical_formula_sum 'F3 V' _chemical_name_systematic 'Vanadium(III) fluoride' _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 5.168(2) _cell_length_b 5.168(2) _cell_length_c 13.438(5) _cell_volume 310.8 _refine_ls_R_factor_all 0.026 _cod_original_sg_symbol_H-M 'R -3 c H' _cod_database_code 1000468 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 1/3+x,2/3+y,2/3+z 2/3+x,1/3+y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-y,2/3-x,1/6+z 2/3-y,1/3-x,5/6+z 1/3+x,2/3+x-y,1/6+z 2/3+x,1/3+x-y,5/6+z 1/3-x+y,2/3+y,1/6+z 2/3-x+y,1/3+y,5/6+z 1/3-x,2/3-y,2/3-z 2/3-x,1/3-y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+y,2/3+x,1/6-z 2/3+y,1/3+x,5/6-z 1/3-x,2/3-x+y,1/6-z 2/3-x,1/3-x+y,5/6-z 1/3+x-y,2/3-y,1/6-z 2/3+x-y,1/3-y,5/6-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 V1 0.0051(1) 0.00255(5) 0. 0.0051(1) 0. 0.0060(1) F1 0.0122(4) 0.0053(2) -0.0027(2) 0.0106(5) -0.0054(4) 0.0132(4) 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 V1 V3+ 6 b 0. 0. 0. 1. 0 d F1 F1- 18 e 0.4001(3) 0. 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number V3+ 3.000 F1- -1.000
1000469.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000469.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_1000469 loop_ _publ_author_name 'Crosnier, M P' 'Pagnoux, C' 'Guyomard, D' 'Verbaere, A' 'Piffard, Y' 'Tournoux, M' _publ_section_title ; The crystal structure of a novel cyclotrisilicate: Cs8 Nb10 O23 (Si3 O9)2. Its relationship with the pyrochlore and benitoite types ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 971 _journal_page_last 981 _journal_volume 28 _journal_year 1991 _chemical_formula_structural 'Cs8 Nb10 O23 (Si3 O9)2' _chemical_formula_sum 'Cs8 Nb10 O41 Si6' _chemical_name_systematic ; Caesium niobium oxide cyclo-trisilicate (8/10/23/2) ; _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 1 _cell_length_a 7.342(1) _cell_length_b 7.342(1) _cell_length_c 22.16599(300) _cell_volume 1034.8 _refine_ls_R_factor_all 0.038 _cod_database_code 1000469 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_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 Cs1 0.0311(5) 0.0156(3) 0. 0.0311(5) 0. 0.0276(6) Cs2 0.0345(5) 0.0173(3) 0. 0.0345(5) 0. 0.0233(6) Nb1 0.0264(6) 0.0107(4) -0.0003(4) 0.0214(8) -0.0006(8) 0.0235(6) Nb2 0.0176(5) 0.0088(3) 0. 0.0176(5) 0. 0.0158(7) Si1 0.0011(1) 0.0002(1) 0. 0.0004(2) 0. 0.0017(2) O1 0.0010(4) 0.0004(3) 0. 0.0007(6) 0. 0.0056(8) O2 0.0032(4) 0.0017(3) -0.0003(2) 0.0034(6) -0.0006(4) 0.0031(5) O3 0.0043(5) 0.0008(3) -0.0002(2) 0.0016(5) -0.0004(4) 0.0019(3) O4 0.0048(5) 0.0009(3) 0.0003(2) 0.0017(5) 0.0006(4) 0.0018(3) 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 Cs1 Cs1+ 4 f 0.3333 0.6667 0.15558(7) 1. 0 d Cs2 Cs1+ 4 e 0. 0. 0.09183(7) 1. 0 d Nb1 Nb5+ 6 g 0.5 0. 0. 1. 0 d Nb2 Nb5+ 4 f 0.3333 0.6667 0.63573(8) 1. 0 d Si1 Si4+ 6 h 0.8623(3) 0.7246(6) 0.25 1. 0 d O1 O2- 6 h 0.117(1) 0.234(2) 0.25 1. 0 d O2 O2- 12 k 0.2090(9) 0.4180(18) 0.4816(4) 0.917 0 d O3 O2- 12 k 0.5457(8) 0.0914(16) 0.0863(4) 1. 0 d O4 O2- 12 k 0.2057(8) 0.4114(16) 0.6898(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Nb5+ 5.000 Si4+ 4.000 O2- -2.000
1000470.cif
#------------------------------------------------------------------------------ #$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $ #$Revision: 278158 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000470.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_1000470 loop_ _publ_author_name 'Mercier, N' 'Leblanc, M' _publ_section_title ; Crystal growth and structures of rare earth fluorocarbonates: I. Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the corresponding huanghoite and cebaite type structures ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 195 _journal_page_last 205 _journal_volume 30 _journal_year 1993 _chemical_compound_source synthetic _chemical_formula_structural 'Ba Sm (C O3)2 F' _chemical_formula_sum 'C Ba F O6 Sm' _chemical_name_mineral 'Huanghoite (Sm)' _chemical_name_systematic 'Barium samarium bis(carbonate) fluoride' _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 5.016(1) _cell_length_b 5.016(1) _cell_length_c 37.94398(600) _cell_volume 826.8 _refine_ls_R_factor_all 0.019 _cod_original_sg_symbol_H-M 'R -3 m H' _cod_original_formula_sum 'Ba F O6 Sm' _cod_database_code 1000470 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z x,x-y,z y-x,y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z -x,y-x,-z x-y,-y,-z 1/3+x,2/3+y,2/3+z 2/3+x,1/3+y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z 2/3-y,1/3-x,1/3+z 1/3+x,2/3+x-y,2/3+z 2/3+x,1/3+x-y,1/3+z 1/3-x+y,2/3+y,2/3+z 2/3-x+y,1/3+y,1/3+z 1/3-x,2/3-y,2/3-z 2/3-x,1/3-y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z 2/3+y,1/3+x,1/3-z 1/3-x,2/3-x+y,2/3-z 2/3-x,1/3-x+y,1/3-z 1/3+x-y,2/3-y,2/3-z 2/3+x-y,1/3-y,1/3-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 Sm1 0.0058(1) 0.0029 0. 0.0058(1) 0. 0.0065(1) Ba1 0.0084(1) 0.0042(1) 0. 0.0084(1) 0. 0.0093(1) Ba2 0.0129(1) 0.0065(1) 0. 0.0129(1) 0. 0.0066(1) F1 0.0105(6) 0.0075(7) 0.0004(3) 0.0105(6) -0.0004(3) 0.0146(7) O1 0.0220(11) 0.0110(5) 0. 0.0220(11) 0. 0.0072(10) O2 0.0148(7) 0.0111(8) -0.0003(3) 0.0148(7) 0.0003(3) 0.0127(7) C1 0.0075(10) 0.0038(5) 0. 0.0075(10) 0. 0.0072(12) C2 0.0077(10) 0.0038(5) 0. 0.0077(10) 0. 0.0081(13) 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 Sm1 Sm3+ 6 c 0. 0. 0.7450(1) 1. 0 d Ba1 Ba2+ 3 b 0. 0. 0.5 1. 0 d Ba2 Ba2+ 3 a 0. 0. 0. 1. 0 d F1 F1- 6 c 0. 0. 0.6851(1) 1. 0 d O1 O2- 18 h 0.1861(2) 0.8139(2) 0.0608(1) 1. 0 d O2 O2- 18 h 0.1479(3) 0.8521(3) 0.8734(1) 1. 0 d C1 C4+ 6 c 0. 0. 0.3934(1) 1. 0 d C2 C4+ 6 c 0. 0. 0.1256(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sm3+ 3.000 Ba2+ 2.000 F1- -1.000 O2- -2.000 C4+ 4.000
1000471.cif
#------------------------------------------------------------------------------ #$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $ #$Revision: 278158 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000471.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_1000471 loop_ _publ_author_name 'Mercier, N' 'Leblanc, M' _publ_section_title ; Crystal growth and structures of rare earth fluorocarbonates: I. Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the corresponding huanghoite and cebaite type structures ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 195 _journal_page_last 205 _journal_volume 30 _journal_year 1993 _chemical_compound_source synthetic _chemical_formula_structural 'Ba3 La2 (C O3)5 F2' _chemical_formula_sum 'C5 Ba3 F2 La2 O15' _chemical_name_mineral 'Cebaite (La)' _chemical_name_systematic ; Tribarium dilanthanum pentakis(carbonate) difluoride ; _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 94.96(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.47198(600) _cell_length_b 5.098(2) _cell_length_c 13.325(3) _cell_volume 1453.1 _refine_ls_R_factor_all 0.022 _cod_original_formula_sum 'Ba3 F2 La2 O15' _cod_database_code 1000471 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_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 Ba1 0.0148(2) 0. 0.0013(1) 0.0129(2) 0. 0.0083(2) Ba2 0.0071(1) 0. -0.0001(1) 0.0073(2) 0. 0.0100(1) Ba3 0.0101(2) 0. -0.0009(1) 0.0089(2) 0. 0.0108(2) Ba4 0.0082(1) 0. 0.0001(1) 0.0095(1) 0. 0.0081(1) La1 0.0057(1) 0. -0.0001(1) 0.0052(1) 0. 0.0074(1) La2 0.0055(1) 0. -0.0001(1) 0.0051(1) 0. 0.0073(1) F1 0.0200(15) 0. 0.0026(12) 0.0173(18) 0. 0.0143(14) F2 0.0139(13) 0. 0.0017(11) 0.0232(19) 0. 0.0122(14) O1 0.0093(9) -0.0020(8) -0.0005(8) 0.0073(11) -0.0002(9) 0.0160(11) O2 0.0206(12) -0.0064(10) -0.0010(9) 0.0098(13) -0.0019(10) 0.0145(11) O3 0.0070(14) 0. -0.0023(12) 0.0212(22) 0. 0.0164(17) O4 0.0129(10) 0.0010(9) -0.0027(9) 0.0061(12) 0.0001(11) 0.0218(12) O5 0.0077(14) 0. 0.0011(13) 0.0242(23) 0. 0.0155(17) O6 0.0062(13) 0. -0.0013(11) 0.0134(18) 0. 0.0140(16) O7 0.0141(10) -0.0038(9) 0.0014(8) 0.0124(12) -0.0023(10) 0.0129(10) O8 0.0104(14) 0. -0.0045(13) 0.0107(18) 0. 0.0177(17) O9 0.0109(10) -0.0013(8) -0.0017(8) 0.0082(12) -0.0016(10) 0.0176(11) O10 0.0116(15) 0. -0.0007(13) 0.0167(20) 0. 0.0157(17) C1 0.0064(16) 0. 0.0012(13) 0.0084(20) 0. 0.0083(17) C2 0.0097(18) 0. -0.0022(15) 0.0083(20) 0. 0.0096(19) C3 0.0090(17) 0. -0.0008(13) 0.0077(21) 0. 0.0077(16) C4 0.0091(17) 0. -0.0004(14) 0.0080(21) 0. 0.0110(19) C5 0.0101(18) 0. 0.0017(15) 0.0098(21) 0. 0.0082(19) 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+ 2 a 0. 0. 0. 1. 0 d Ba2 Ba2+ 4 i 0.1926(1) 0. 0.6005(1) 1. 0 d Ba3 Ba2+ 2 d 0. 0.5 0.5 1. 0 d Ba4 Ba2+ 4 i 0.3134(1) 0. 0.9049(1) 1. 0 d La1 La3+ 4 i 0.1053(1) 0. 0.2880(1) 1. 0 d La2 La3+ 4 i 0.4000(1) 0. 0.1851(1) 1. 0 d F1 F1- 4 i 0.1259(2) 0. 0.1121(3) 1. 0 d F2 F1- 4 i 0.4268(2) 0. 0.0141(2) 1. 0 d O1 O2- 8 j 0.0127(1) 0.2815(6) 0.1863(2) 1. 0 d O2 O2- 8 j 0.1213(1) 0.2810(6) 0.4425(2) 1. 0 d O3 O2- 4 i 0.0097(2) 0. 0.3871(3) 1. 0 d O4 O2- 8 j 0.2159(1) 0.2170(6) 0.2753(2) 1. 0 d O5 O2- 4 i 0.3063(2) 0. 0.2812(3) 1. 0 d O6 O2- 4 i 0.4005(2) 0. 0.7666(3) 1. 0 d O7 O2- 8 j 0.0779(1) 0.2193(6) 0.6579(2) 1. 0 d O8 O2- 4 i 0.1030(2) 0. 0.8687(3) 1. 0 d O9 O2- 8 j 0.1897(1) 0.2205(6) 0.9172(2) 1. 0 d O10 O2- 4 i 0.2940(2) 0. 0.4967(3) 1. 0 d C1 C4+ 4 i 0.5416(2) 0. 0.1997(3) 1. 0 d C2 C4+ 4 i 0.2467(2) 0. 0.2757(4) 1. 0 d C3 C4+ 4 i 0.0486(2) 0. 0.6452(4) 1. 0 d C4 C4+ 4 i 0.1612(2) 0. 0.9036(4) 1. 0 d C5 C4+ 4 i 0.3496(2) 0. 0.5397(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 La3+ 3.000 F1- -1.000 O2- -2.000 C4+ 4.000
1000472.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000472.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_1000472 loop_ _publ_author_name 'Benhamada, L' 'Grandin, A' 'Borel, M M' 'Leclaire, A' 'Leblanc, M' 'Raveau, B' _publ_section_title ; Na5 V2 P3 O14 . H2 O, a tetravalent vanadium phosphate with alayer structure and a pure pyramidal coordination of V(IV) ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 390 _journal_page_last 396 _journal_paper_doi 10.1016/S0022-4596(05)80273-7 _journal_volume 96 _journal_year 1992 _chemical_formula_structural 'Na5 (P3 V2 O14) (H2 O)' _chemical_formula_sum 'H2 Na5 O15 P3 V2' _chemical_name_systematic ; Pentasodium phyllo-triphosphato(V)divanadate(IV) hydrate ; _space_group_IT_number 8 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90 _cell_angle_beta 91.134(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.3089(4) _cell_length_b 20.10379(80) _cell_length_c 5.1172(5) _cell_volume 648.9 _refine_ls_R_factor_all 0.049 _cod_database_code 1000472 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 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 V1 V4+ 4 b 0.5 0.15103(9) 0.5 1. 0 d P1 P5+ 4 b -0.0030(6) 0.1856(1) 0.5153(8) 1. 0 d P2 P5+ 2 a 0.6507(7) 0. 0.558(1) 1. 0 d Na1 Na1+ 4 b 0.832(1) 0.0858(3) 0.028(1) 1. 0 d Na2 Na1+ 4 b 0.2546(9) 0.2401(3) -0.004(1) 1. 0 d Na3 Na1+ 2 a 0.179(1) 0. 0.614(2) 1. 0 d O1 O2- 2 a 0.244(3) 0. 0.115(4) 1. 2 d O2 O2- 4 b -0.015(1) 0.1887(5) 0.224(2) 1. 0 d O3 O2- 4 b 0.501(1) 0.1542(4) 0.210(2) 1. 0 d O4 O2- 4 b 0.196(1) 0.1476(4) 0.622(2) 1. 0 d O5 O2- 4 b 0.502(1) 0.2441(4) 0.644(2) 1. 0 d O6 O2- 4 b 0.803(1) 0.1492(4) 0.634(2) 1. 0 d O7 O2- 4 b 0.503(1) 0.0599(4) 0.632(2) 1. 0 d O8 O2- 2 a 0.847(2) 0. 0.734(3) 1. 0 d O9 O2- 2 a 0.699(2) 0. 0.273(3) 1. 0 d H1 H1+ 4 b -1. -1. -1. 1. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number V4+ 4.000 P5+ 5.000 Na1+ 1.000 O2- -2.000 H1+ 1.000
1000473.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000473.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_1000473 loop_ _publ_author_name 'Guilbert, L H' 'Gesland, J Y' 'Bulou, A' 'Retoux, R' _publ_section_title ; Structure and Raman spectroscopy of Czochralski-grown barium yttrium and barium ytterbium fluorides crystals ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 923 _journal_page_last 930 _journal_paper_doi 10.1016/0025-5408(93)90039-G _journal_volume 28 _journal_year 1993 _chemical_formula_structural 'Ba Y2 F8' _chemical_formula_sum 'Ba F8 Y2' _chemical_name_systematic 'Barium diyttrium fluoride' _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 99.676(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.9829(5) _cell_length_b 10.519(1) _cell_length_c 4.2644(4) _cell_volume 308.8 _refine_ls_R_factor_all 0.0461 _cod_database_code 1000473 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_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 Ba1 0.0064(2) 0. -0.0002(1) 0.0059(2) 0. 0.0075(2) Y1 0.0033(2) 0. 0.0003(1) 0.0044(2) 0. 0.0041(2) F1 0.0058(7) 0.0015(7) 0.0019(6) 0.0090(9) 0.0017(8) 0.0136(8) F2 0.0086(11) 0. 0.0002(8) 0.0070(12) 0. 0.0071(10) F3 0.0063(21) 0.0006(16) 0.0022(11) 0.0098(15) -0.0029(19) 0.0044(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 Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d Y1 Y3+ 4 h 0. 0.6761 0.5 1. 0 d F1 F1- 8 j 0.1874(3) 0.1399(2) 0.5623(6) 1. 0 d F2 F1- 4 i 0.3913(5) 0. 0.2232(8) 1. 0 d F3 F1- 8 j 0.0169(7) 0.7420(4) 0. 0.5 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Y3+ 3.000 F1- -1.000
1000474.cif
#------------------------------------------------------------------------------ #$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $ #$Revision: 208902 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000474.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_1000474 loop_ _publ_author_name 'Mercier, N' 'Leblanc, M' 'Durand, J' _publ_section_title ; New frequency doubling compounds: K4 Ln2 (C O3)3 F4 (Ln = Pr, Nd, Sm, Gd, Eu); crystal structure and characterization ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 241 _journal_page_last 249 _journal_volume 34 _journal_year 1997 _chemical_formula_structural 'K4 Gd2 (C O3)3 F4' _chemical_formula_sum 'C3 F4 Gd2 K4 O9' _chemical_name_systematic ; Tetrapotassium digadolinium tricarbonate tetrafluoride ; _space_group_IT_number 155 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3 2"' _symmetry_space_group_name_H-M 'R 3 2 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 9.0268(3) _cell_length_b 9.0268(3) _cell_length_c 13.684(2) _cell_volume 965.6 _refine_ls_R_factor_all 0.018 _cod_depositor_comments ; Correcting the summary chemical formula by changing it from 'F4 Gd2 K4 O9' to 'C3 F4 Gd2 K4 O9'. Antanas Vaitkus, 2018-07-07 ; _cod_original_sg_symbol_H-M 'R 3 2 H' _cod_database_code 1000474 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 1/3+x,2/3+y,2/3+z 2/3+x,1/3+y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3+y,2/3+x,2/3-z 2/3+y,1/3+x,1/3-z 1/3+x-y,2/3-y,2/3-z 2/3+x-y,1/3-y,1/3-z 1/3-x,2/3-x+y,2/3-z 2/3-x,1/3-x+y,1/3-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 Gd1 0.0091(1) 0.0046(1) 0. 0.0091(1) 0. 0.0090(1) K1 0.0155(2) 0.0076(1) 0. 0.0155(2) 0. 0.0209(3) K2 0.0329(3) 0.0145(2) -0.0031(1) 0.0290(4) -0.0062(3) 0.0194(3) C1 0.0100(5) 0.0043(3) -0.0010(4) 0.0086(7) -0.0020(8) 0.042(2) O1 0.0106(4) 0.0035(4) 0.0051(8) 0.0115(3) 0.0016(8) 0.0824(20) O2 0.0124(4) 0.0087(3) -0.0020(3) 0.0173(6) -0.0039(7) 0.0506(14) F1 0.0298(6) 0.0149(3) 0. 0.0298(6) 0. 0.0127(6) F2 0.0136(12) 0.018(3) 0.011(10) 0.092(11) -0.002(5) 0.0143(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 Gd1 Gd3+ 6 c 0. 0. 0.3561(1) 1. 0 d K1 K1+ 3 a 0. 0. 0. 1. 0 d K2 K1+ 9 e 0.3719(1) 0. 0.5 1. 0 d C1 C4+ 9 d 0.6457(3) 0. 0. 1. 0 d O1 O2- 18 f 0.1428(2) 0.7850(3) 0.0017(3) 1. 0 d O2 O2- 9 d 0.5023(7) 0. 0. 1. 0 d F1 F1- 6 c 0. 0. 0.1945(1) 1. 0 d F2 F1- 18 f 0.0505(16) 0.8997(6) 0.5002(6) 0.333 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Gd3+ 3.000 K1+ 1.000 C4+ 4.000 O2- -2.000 F1- -1.000
1000475.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000475.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_1000475 loop_ _publ_author_name 'LeBail, A' 'Jacoboni, C' 'LeBlanc, M' 'de Pape, R' 'Duroy, H' 'Fourquet, J L' _publ_section_title ; Crystal structure of the metastable form of aluminium trifluoride $- beta-Al F3 and the gallium and indium homologs ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 96 _journal_page_last 101 _journal_paper_doi 10.1016/0022-4596(88)90095-3 _journal_volume 77 _journal_year 1988 _chemical_formula_structural 'Ga F3 (O H).07' _chemical_formula_sum 'F3 Ga H0.07 O0.07' _chemical_name_systematic ; Gallium fluoride hydrate (1/3/0.07) - $-beta ; _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 7.210(1) _cell_length_b 12.398(2) _cell_length_c 7.333(1) _cell_volume 655.5 _exptl_crystal_density_meas 3.88 _refine_ls_R_factor_all 0.087 _cod_original_formula_sum 'H.07 F3 Ga O.07' _cod_database_code 1000475 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z x,y,1/2-z x,-y,1/2+z -x,-y,-z -x,y,z -x,-y,1/2+z -x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ga1 Ga3+ 4 b 0. 0.5 0. 1. 0 d Ga2 Ga3+ 8 d 0.25 0.25 0. 1. 0 d F1 F1- 8 f 0. 0.210(1) 0.539(2) 1. 0 d F2 F1- 16 h 0.320(1) 0.1067(1) 0.961(1) 1. 0 d F3 F1- 4 c 0. 0.533(1) 0.25 1. 0 d F4 F1- 8 g 0.216(2) 0.222(1) 0.25 1. 0 d O1 O2- 4 c 0. 0.06(1) 0.25 0.22(2) 2 d H1 H1+ 8 f -1. -1. -1. 0.22(2) 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Ga3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000476.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000476.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_1000476 loop_ _publ_author_name 'Leblanc, M' 'Pannetier, J' 'Ferey, G' 'de Pape, R' _publ_section_title ; Single crystal refinement of the structure of rhombohedral Fe F3 ; _journal_coden_ASTM RVCMA8 _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 107 _journal_page_last 114 _journal_volume 22 _journal_year 1985 _chemical_formula_structural 'Fe F3' _chemical_formula_sum 'F3 Fe' _chemical_name_systematic 'Iron trifluoride' _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3* 2n' _symmetry_space_group_name_H-M 'R -3 c :R' _cell_angle_alpha 57.94(2) _cell_angle_beta 57.94(2) _cell_angle_gamma 57.94(2) _cell_formula_units_Z 2 _cell_length_a 5.362(1) _cell_length_b 5.362(1) _cell_length_c 5.362(1) _cell_volume 103.9 _exptl_crystal_density_meas 3.6(5) _refine_ls_R_factor_all 0.015 _cod_original_sg_symbol_H-M 'R -3 c R' _cod_database_code 1000476 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,z,x z,x,y -x,-y,-z -y,-z,-x -z,-x,-y 1/2+y,1/2+x,1/2+z 1/2+z,1/2+y,1/2+x 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-z,1/2-y 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 Fe1 0.0056(1) -0.0020(1) -0.002 0.0056 -0.002 0.0056 F1 0.0112(2) -0.0079(1) -0.0029(1) 0.0112 -0.0029 0.0112 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 Fe1 Fe3+ 2 b 0. 0. 0. 1. 0 d F1 F1- 6 e -0.1607(1) 0.6607(1) 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 F1- -1.000
1000477.cif
#------------------------------------------------------------------------------ #$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $ #$Revision: 278158 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000477.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_1000477 loop_ _publ_author_name 'Mercier, N' 'Leblanc, M' _publ_section_title ; Crystal growth and structures of rare earth fluorocarbonates: II. Structures of zhonghuacerite Ba2 Ce (C O3)3 F. Correlations between huanghoite, cebaite and zhonghuacerite type structures ; _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 207 _journal_page_last 216 _journal_volume 30 _journal_year 1993 _chemical_compound_source 'synthetic 993 K, 200 MPa for 24 H' _chemical_formula_structural 'Ba2 Ce (C O3)3 F' _chemical_formula_sum 'C3 Ba2 Ce F O9' _chemical_name_mineral 'Zhonghuacerite (Ce)' _chemical_name_systematic 'Dibarium cerium tricarbonate fluoride' _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 106.45(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.365(3) _cell_length_b 5.097(1) _cell_length_c 6.638(1) _cell_volume 433.7 _refine_ls_R_factor_all 0.019 _cod_original_formula_sum 'Ba2 Ce F O9' _cod_database_code 1000477 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 Ba1 Ba2+ 2 e 0.0751(1) 0.25 0.2903(1) 1. 0 d Ba2 Ba2+ 2 e 0.4166(1) 0.25 0.6906(1) 1. 0 d Ce2 Ce3+ 2 e 0.7613(1) 0.25 -0.0119(1) 1. 0 d F1 F1- 2 e 0.9277(2) 0.25 0.9108(5) 1. 0 d C1 C4+ 2 e 0.7267(3) 0.25 0.5124(7) 1. 0 d C2 C4+ 2 e 0.4278(3) 0.25 0.1735(7) 1. 0 d C3 C4+ 2 e 0.1276(3) 0.25 0.7960(7) 1. 0 d O1 O2- 2 e 0.1836(3) 0.25 -0.0086(5) 1. 0 d O2 O2- 2 e 0.7010(3) 0.25 0.3109(6) 1. 0 d O3 O2- 2 e 0.4907(3) 0.25 0.3569(6) 1. 0 d O4 O2- 4 f 0.3981(2) 0.0312(5) 0.0760(4) 1. 0 d O5 O2- 4 f 0.2631(2) 0.9668(5) 0.3845(4) 1. 0 d O6 O2- 4 f 0.8959(2) -0.0294(5) 0.2976(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ce3+ 3.000 F1- -1.000 C4+ 4.000 O2- -2.000
1000478.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000478.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_1000478 loop_ _publ_author_name 'de Kozak, A' 'Gredin, P' 'Pierrard, A' 'Renaudin, J' _publ_section_title ; The crystal structure of a new form of the dipotassium pentafluoroaluminate hydrate, K2 Al F5 . (H2 O), and of its dehydrate, K2 Al F5 ; _journal_coden_ASTM JFLCAR _journal_name_full 'Journal of Fluorine Chemistry' _journal_page_first 39 _journal_page_last 44 _journal_paper_doi 10.1016/0022-1139(95)03377-7 _journal_volume 77 _journal_year 1996 _chemical_formula_structural 'K2 (Al F5) (H2 O)' _chemical_formula_sum 'Al F5 H2 K2 O' _chemical_name_systematic 'Dipotassium pentafluoroaluminate hydrate' _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 97.17(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.133(3) _cell_length_b 7.475(4) _cell_length_c 6.142(3) _cell_volume 279.4 _refine_ls_R_factor_all 0.03 _cod_original_formula_sum 'H2 Al F5 K2 O' _cod_database_code 1000478 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_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 K1 0.0331(3) 0. 0.0011(3) 0.0210(3) 0. 0.0220(3) K2 0.0211(3) 0. 0.0012(3) 0.0212(3) 0. 0.0339(4) Al1 0.0124(3) 0.0003(3) -0.0007(2) 0.0083(3) 0.0006(3) 0.0134(3) F1 0.0328(8) 0. -0.0014(7) 0.0082(7) 0. 0.0346(8) F2 0.0367(6) 0.0103(6) 0.0206(5) 0.0254(7) 0.0109(6) 0.0375(6) F3 0.0340(6) 0.0010(7) -0.0181(5) 0.0214(6) 0.0008(7) 0.0330(6) O1 0.0336(11) 0. -0.0086(9) 0.0234(10) 0. 0.0377(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 K1 K1+ 2 e 0.0732(1) 0.25 0.5011(1) 1. 0 d K2 K1+ 2 e 0.5013(1) 0.25 0.0734(1) 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 1. 0 d F1 F1- 2 e 0.0013(3) 0.25 0.0019(3) 1. 0 d F2 F1- 4 f 0.8079(2) 0.9999(2) 0.1925(2) 1. 0 d F3 F1- 4 f 0.2191(2) 0.9998(2) 0.2190(2) 1. 0 d O1 O2- 2 e 0.5358(4) 0.25 0.5358(4) 1. 0 d H1 H1+ 4 f 0.4077(15) 0.6682(15) 0.4101(15) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Al3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000479.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000479.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_1000479 loop_ _publ_author_name 'de Kozak, A' 'Gredin, P' 'Pierrard, A' 'Renaudin, J' _publ_section_title ; The crystal structure of a new form of the dipotassium pentafluoroaluminate hydrate, K2 Al F5 . (H2 O), and of its dehydrate, K2 Al F5 ; _journal_coden_ASTM JFLCAR _journal_name_full 'Journal of Fluorine Chemistry' _journal_page_first 39 _journal_page_last 44 _journal_paper_doi 10.1016/0022-1139(95)03377-7 _journal_volume 77 _journal_year 1996 _chemical_formula_structural 'K2 (Al F5)' _chemical_formula_sum 'Al F5 K2' _chemical_name_systematic 'Dipotassium pentafluoroaluminate' _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 123 _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 5.965(1) _cell_length_b 5.965(1) _cell_length_c 3.699(1) _cell_volume 131.6 _cod_database_code 1000479 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 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. 0.5 0.5 1. 0 d Al1 Al3+ 1 a 0. 0. 0. 1. 0 d F1 F1- 1 b 0. 0. 0.5 1. 0 d F2 F1- 4 j 0.219 0.219 0. 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Al3+ 3.000 F1- -1.000
1000480.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000480.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_1000480 loop_ _publ_author_name 'Ninclaus, C' 'Retoux, R' 'Riou, D' 'Ferey, G' _publ_section_title ; Synthesis and structure determination of the disordered V(V)-P compound (N H4)2 V(IV) O (V(V)2-x Px O7) ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 139 _journal_page_last 142 _journal_paper_doi 10.1006/jssc.1996.0093 _journal_volume 122 _journal_year 1996 _chemical_formula_structural '(N H4)2 V O (V1.04 P0.96 O7)' _chemical_formula_sum 'H8 N2 O8 P0.96 V2.04' _chemical_name_systematic ; Ammonium vanadium(IV) vanadium phosphorus(V) oxide (2/1/1.04/0.96/8) ; _space_group_IT_number 75 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 75 _symmetry_space_group_name_Hall 'P 4' _symmetry_space_group_name_H-M 'P 4' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.629(2) _cell_length_b 8.629(2) _cell_length_c 5.648(4) _cell_volume 420.5 _exptl_crystal_density_meas 2.35(2) _refine_ls_R_factor_all 0.049 _cod_original_formula_sum 'H8 N2 O8 P.96 V2.04' _cod_database_code 1000480 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z y,-x,z -y,x,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 V1 0.010(1) -0.002(1) .000(1) 0.010(1) 0.005(1) 0.017(1) P1 0.010(1) -0.002(1) .000(1) 0.010(1) 0.005(1) 0.017(1) V2 0.013(1) 0. 0. 0.013(1) 0. 0.017(1) V3 0.013(1) 0. 0. 0.013(1) 0. 0.019(1) O1 0.033(3) 0. 0. 0.033(3) 0. 0.023(4) O2 0.031(2) 0. 0. 0.031(2) 0. 0.021(4) O3 0.024(2) 0.004(1) 0.002(1) 0.024(2) 0.001(1) 0.020(2) O4 0.032(3) -0.012(3) 0. 0.082(6) 0. 0.018(2) O5 0.031(2) -0.004(1) -0.011(2) 0.012(1) .000(1) 0.035(2) O6 0.014(1) -0.007(1) .000(1) 0.027(2) 0.004(2) 0.031(2) N1 0.034(2) 0.018(2) .000(2) 0.038(2) .000(2) 0.018(2) 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 V1 V5+ 4 d 0.3694(1) 0.1308(1) 0.0077(6) 0.52(1) 0 d P1 P5+ 4 d 0.3694(1) 0.1308(1) 0.0077(6) 0.48(1) 0 d V2 V4+ 1 b 0.5 0.5 0. 1. 0 d V3 V4+ 1 a 0. 0. 0.0086(6) 1. 0 d O1 O2- 1 a 0. 0. 0.2928(16) 1. 0 d O2 O2- 1 b 0.5 0.5 0.2802(14) 1. 0 d O3 O2- 4 d 0.3698(5) 0.1302(5) 0.2857(8) 1. 0 d O4 O2- 2 c 0.5 0. -0.0922(12) 1. 0 d O5 O2- 4 d 0.4166(5) 0.2987(4) -0.0991(9) 1. 0 d O6 O2- 4 d 0.2018(4) 0.0830(5) -0.0985(9) 1. 0 d N1 N3- 4 d 0.1700(6) 0.3308(6) 0.5292(11) 1. 4 d H1 H1+ 4 d 0.2388(58) 0.2704(69) 0.4528(112) 1. 0 d H2 H1+ 4 d 0.0858(50) 0.3445(92) 0.4376(102) 1. 0 d H3 H1+ 4 d 0.2135(75) 0.4234(42) 0.5606(146) 1. 0 d H4 H1+ 4 d 0.1420(85) 0.2849(84) 0.6658(79) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number V5+ 5.000 P5+ 5.000 V4+ 4.000 O2- -2.000 N3- -3.000 H1+ 1.000
1000481.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000481.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_1000481 loop_ _publ_author_name 'Fourquet, J L' 'Duroy, H' _publ_section_title 'Crystal Structures of Ba Fe F5 * H2 O' _journal_coden_ASTM EJSCE5 _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_page_first 413 _journal_page_last 418 _journal_volume 26 _journal_year 1989 _chemical_formula_structural 'Ba Fe F5 H2 O' _chemical_formula_sum 'Ba F5 Fe H2 O' _chemical_name_systematic 'Barium iron fluoride hydrate (1/1/5/1)' _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.314(5) _cell_length_b 7.317(4) _cell_length_c 13.463(7) _cell_volume 1016.0 _exptl_crystal_density_meas 4 _refine_ls_R_factor_all 0.0357 _cod_original_formula_sum 'H2 Ba F5 Fe O' _cod_database_code 1000481 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z -x,y,1/2-z -x,-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,z x,-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 Ba1 0.0139(2) -0.0006(1) 0.0008(1) 0.0112(2) -0.0006(1) 0.0120(2) Fe1 0.0109(4) 0.0005(2) -0.0013(2) 0.0071(3) 0.0005(2) 0.0103(3) F1 0.0134(12) 0.0071(10) -0.0047(10) 0.0192(13) 0.0005(11) 0.0207(13) F2 0.0221(14) -0.0036(12) 0.0028(9) 0.0168(14) 0.0018(10) 0.0137(12) F3 0.0260(14) 0.0002(12) 0.0036(11) 0.0220(12) -0.0063(11) 0.0132(13) F4 0.0151(12) 0.0036(10) 0.0046(10) 0.0148(12) 0.0011(10) 0.0216(13) F5 0.0172(15) -0.0030(11) -0.0027(10) 0.0065(14) 0.0007(12) 0.0369(19) O1 0.0269(24) -0.0015(20) 0.0107(21) 0.0226(20) -0.0034(21) 0.0595(30) 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+ 8 d 0.3696 0.0729 0.8796 1. 0 d Fe1 Fe3+ 8 d 0.2590(1) 0.2379(1) 0.1304 1. 0 d F1 F1- 8 d 0.4001(3) 0.1774(4) 0.6858(2) 1. 0 d F2 F1- 8 d 0.3037(3) 0.7707(4) 0.9967(2) 1. 0 d F3 F1- 8 d 0.1822(3) 0.2885(4) 0.7641(2) 1. 0 d F4 F1- 8 d 0.4189(3) 0.1526(4) 0.0740(2) 1. 0 d F5 F1- 8 d 0.1804(3) 0.0071(4) 0.6289(2) 1. 0 d O1 O2- 8 d 0.4081(5) 0.4628(7) 0.8936(4) 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000
1000482.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000482.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_1000482 loop_ _publ_author_name 'Attfield, J P' 'Ferey, G' _publ_section_title ; Structural correlations within the lanthanum palladium oxide family ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 286 _journal_page_last 298 _journal_paper_doi 10.1016/0022-4596(89)90091-1 _journal_volume 80 _journal_year 1989 _chemical_formula_structural 'La2 Pd2 O5' _chemical_formula_sum 'La2 O5 Pd2' _chemical_name_systematic 'Lanthanum palladium oxide (2/2/5)' _space_group_IT_number 84 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 84 _symmetry_space_group_name_Hall '-P 4c' _symmetry_space_group_name_H-M 'P 42/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.703(2) _cell_length_b 6.703(2) _cell_length_c 5.630(2) _cell_volume 253.0 _cod_database_code 1000482 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z -x,-y,-z x,y,-z y,-x,1/2-z -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 La1 La3+ 4 j 0.2648(4) 0.1080(6) 0. 1. 0 d Pd1 Pd2+ 4 j 0.3099(6) 0.5951(6) 0. 1. 0 d O1 O2- 8 k 0.198(3) 0.402(3) 0.255(3) 1. 0 d O2 O2- 2 e 0. 0. 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Pd2+ 2.000 O2- -2.000
1000483.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000483.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_1000483 loop_ _publ_author_name 'Attfield, J P' 'Ferey, G' _publ_section_title ; Structural correlations within the lanthanum palladium oxide family ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 286 _journal_page_last 298 _journal_paper_doi 10.1016/0022-4596(89)90091-1 _journal_volume 80 _journal_year 1989 _chemical_formula_structural 'La2 Pd O4' _chemical_formula_sum 'La2 O4 Pd' _chemical_name_systematic 'Lanthanum palladium oxide (2/1/4)' _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 2 _cell_length_a 4.055 _cell_length_b 4.055 _cell_length_c 12.62 _cell_volume 207.5 _cod_database_code 1000483 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 La1 La3+ 4 e 0. 0. 0.351 1. 0 d Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d O1 O2- 4 c 0. 0.5 0. 1. 0 d O2 O2- 4 d 0. 0.5 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Pd2+ 2.000 O2- -2.000
1000484.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000484.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_1000484 loop_ _publ_author_name 'Attfield, J P' 'Ferey, G' _publ_section_title ; Structural correlations within the lanthanum palladium oxide family ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 286 _journal_page_last 298 _journal_paper_doi 10.1016/0022-4596(89)90091-1 _journal_volume 80 _journal_year 1989 _chemical_formula_structural 'La4 Pd O7' _chemical_formula_sum 'La4 O7 Pd' _chemical_name_systematic 'Lanthanum palladium oxide (4/1/7)' _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 133.42(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.469(1) _cell_length_b 4.0262(1) _cell_length_c 9.448(1) _cell_volume 372.1 _cod_database_code 1000484 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 La1 La3+ 4 i 0.2470(3) 0.5 0.1540(4) 1. 0 d La2 La3+ 4 i 0.5839(3) 0. 0.3889(5) 1. 0 d Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d O1 O2- 2 b 0. 0.5 0. 1. 0 d O2 O2- 4 i 0.3673(4) 0. 0.3101(6) 1. 0 d O3 O2- 4 i 0.0875(5) 0. -0.1126(8) 1. 0 d O4 O2- 4 i 0.2961(5) 0.5 0.4462(7) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number La3+ 3.000 Pd2+ 2.000 O2- -2.000
1000485.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000485.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_1000485 loop_ _publ_author_name 'de Kozak, A' 'Samouel, M' 'Renaudin, J' 'Ferey, G' _publ_section_title ; Structure of Ba Cu In F7: The interpretation beween a pyrochlor-like edge-sharing network of octahedra and a defect fluorite structure ; _journal_coden_ASTM ZEKRDZ _journal_name_full ; Zeitschrift fuer Kristallographie (149,1979-) ; _journal_page_first 77 _journal_page_last 87 _journal_volume 189 _journal_year 1989 _chemical_formula_structural 'Ba Cu In F7' _chemical_formula_sum 'Ba Cu F7 In' _chemical_name_systematic 'Barium copper indium fluoride (1/1/1/7)' _space_group_IT_number 141 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2' _symmetry_space_group_name_H-M 'I 41/a m d :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.843(1) _cell_length_b 6.843(1) _cell_length_c 12.001(3) _cell_volume 562.0 _exptl_crystal_density_meas 5.3 _refine_ls_R_factor_all 0.035 _cod_original_sg_symbol_H-M 'I 41/a m d Z' _cod_database_code 1000485 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z 1/4+y,1/4+x,3/4+z 1/4+y,1/4-x,3/4+z -x,y,z -x,1/2-y,z 3/4-y,1/4+x,3/4+z 3/4-y,1/4-x,3/4+z -x,-y,-z -x,1/2+y,-z 3/4-y,3/4-x,1/4-z 3/4-y,3/4+x,1/4-z x,-y,-z x,1/2+y,-z 1/4+y,3/4-x,1/4-z 1/4+y,3/4+x,1/4-z 1/2+x,1/2+y,1/2+z 1/2+x,-y,1/2+z 3/4+y,3/4+x,1/4+z 3/4+y,3/4-x,1/4+z 1/2-x,1/2+y,1/2+z 1/2-x,-y,1/2+z 1/4-y,3/4+x,1/4+z 1/4-y,3/4-x,1/4+z 1/2-x,1/2-y,1/2-z 1/2-x,y,1/2-z 1/4-y,1/4-x,3/4-z 1/4-y,1/4+x,3/4-z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 3/4+y,1/4-x,3/4-z 3/4+y,1/4+x,3/4-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 Ba1 0.0226(3) -0.00068(8) 0. 0.0226(3) 0. 0.0229(6) Cu1 0.0094(2) -0.0036(4) 0. 0.0084(2) 0. 0.0370(7) In1 0.0094(2) -0.0036(4) 0. 0.0084(2) 0. 0.0370(7) F1 0.0213(23) -0.0120(23) 0. 0.0358(28) 0. 0.0324(24) F2 0.0398(47) 0. 0. 0.0175(35) 0. 0.0327(41) F3 0.0573(57) 0. 0. 0.0573(57) 0. 0.0414(80) 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 b 0. 0.25 0.375 1. 0 d Cu1 Cu2+ 8 c 0. 0. 0. 0.5 0 d In1 In3+ 8 c 0. 0. 0. 0.5 0 d F1 F1- 16 f 0.2854(7) 0. 0. 1. 0 d F2 F1- 8 e 0. 0.25 0.0937(6) 1. 0 d F3 F1- 4 a 0. 0.75 0.125 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Cu2+ 2.000 In3+ 3.000 F1- -1.000
1000486.cif
#------------------------------------------------------------------------------ #$Date: 2016-04-17 23:42:03 +0300 (Sun, 17 Apr 2016) $ #$Revision: 182184 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000486.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_1000486 loop_ _publ_author_name 'Le Meins, J.-M.' 'Hemon-Ribaud, A.' 'Courbion, G.' _publ_section_title ; Synthesis and crystal structure of two fluorophosphated compounds with different infinite sheets: Sr~2~Ga(HPO~4~)(PO~4~)F~2~ and Sr~2~Fe~2~(HPO~4~)(PO~4~)~2~F~2~ ; _journal_coden_ASTM EJSCE5 _journal_issue 2 _journal_name_full ; European Journal of Solid State and Inorganic Chemistry ; _journal_page_first 117 _journal_page_last 132 _journal_paper_doi 10.1016/S0992-4361(98)80191-4 _journal_volume 35 _journal_year 1998 _chemical_formula_structural 'Sr2 Ga (H P O4) (P O4) F2' _chemical_formula_sum 'F2 Ga H O8 P2 Sr2' _chemical_name_systematic ; Distrontium gallium hydrogenphosphate(V) phosphate(V) difluoride ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 108.02(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.257(1) _cell_length_b 7.205(1) _cell_length_c 13.596(2) _cell_volume 769.2 _refine_ls_R_factor_all 0.038 _cod_original_formula_sum 'H F2 Ga O8 P2 Sr2' _cod_database_code 1000486 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-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 Sr1 Sr2+ 4 e 0.2025(1) 0.1710(1) 0.0773(1) 1. 0 d Sr2 Sr2+ 4 e 0.2197(1) 0.1687(1) 0.5514(1) 1. 0 d Ga1 Ga3+ 4 e 0.0205(1) 0.0054(1) 0.2908(1) 1. 0 d P1 P5+ 4 e 0.4071(1) 0.1988(1) 0.3695(1) 1. 0 d P2 P5+ 4 e 0.3557(1) 0.1150(1) 0.8463(1) 1. 0 d O1 O2- 4 e 0.2595(4) 0.0605(4) 0.3591(2) 1. 0 d O2 O2- 4 e 0.3993(4) 0.3399(4) 0.4526(2) 1. 0 d O3 O2- 4 e -0.0031(4) 0.5102(5) 0.3208(2) 1. 0 d O4 O2- 4 e 0.3128(4) 0.0306(4) -0.0638(2) 1. 0 d O5 O2- 4 e 0.3826(4) 0.2973(4) 0.2650(2) 1. 0 d O6 O2- 4 e 0.2045(4) 0.1160(4) 0.7460(2) 1. 0 d O7 O2- 4 e -0.0773(4) 0.5970(5) 0.0950(3) 1. 0 d O8 O2- 4 e -0.0580(4) 0.1950(4) 0.3715(2) 1. 0 d F1 F1- 4 e 0.4426(3) 0.3714(3) 0.0787(2) 1. 0 d F2 F1- 4 e -0.0099(3) 0.1653(4) 0.1785(2) 1. 0 d H1 H1+ 4 e -1. -1. -1. 1. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Ga3+ 3.000 P5+ 5.000 O2- -2.000 F1- -1.000 H1+ 1.000
1000487.cif
#------------------------------------------------------------------------------ #$Date: 2016-04-17 23:42:03 +0300 (Sun, 17 Apr 2016) $ #$Revision: 182184 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000487.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_1000487 loop_ _publ_author_name 'Le Meins, J.-M.' 'Hemon-Ribaud, A.' 'Courbion, G.' _publ_section_title ; Synthesis and crystal structure of two fluorophosphated compounds with different infinite sheets: Sr~2~Ga(HPO~4~)(PO~4~)F~2~ and Sr~2~Fe~2~(HPO~4~)(PO~4~)~2~F~2~ ; _journal_coden_ASTM EJSCE5 _journal_issue 2 _journal_name_full ; European Journal of Solid State and Inorganic Chemistry ; _journal_page_first 117 _journal_page_last 132 _journal_paper_doi 10.1016/S0992-4361(98)80191-4 _journal_volume 35 _journal_year 1998 _chemical_formula_structural 'Sr2 Fe2 (H P O4) (P O4)2 F2' _chemical_formula_sum 'F2 Fe2 H O12 P3 Sr2' _chemical_name_systematic ; Distrontium diiron(III) hydrogenphosphate(V) bis(phosphate(V)) difluoride ; _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 102.46(1) _cell_angle_beta 115.95(1) _cell_angle_gamma 89.95(1) _cell_formula_units_Z 2 _cell_length_a 8.072(1) _cell_length_b 8.794(1) _cell_length_c 8.885(1) _cell_volume 550.6 _refine_ls_R_factor_all 0.041 _cod_original_formula_sum 'H F2 Fe2 O12 P3 Sr2' _cod_database_code 1000487 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 Sr1 Sr2+ 2 i 0.3948(1) 0.6961(1) 0.5817(1) 1. 0 d Sr2 Sr2+ 2 i 0.1956(1) 0.1965(1) 0.5761(1) 1. 0 d Fe1 Fe3+ 2 i 0.6741(1) 0.4278(1) 0.8373(1) 1. 0 d Fe2 Fe3+ 2 i 0.8317(1) 0.0768(1) 0.1618(1) 1. 0 d P1 P5+ 2 i 0.0021(1) 0.4344(1) 0.2389(1) 1. 0 d P2 P5+ 2 i 0.2319(1) -0.0580(1) 0.2438(1) 1. 0 d P3 P5+ 2 i 0.5503(1) 0.7453(1) 0.0012(1) 1. 0 d O1 O2- 2 i -0.0669(4) 0.5398(3) 0.3619(4) 1. 0 d O2 O2- 2 i 0.2996(4) 0.7865(3) 0.2816(3) 1. 0 d O3 O2- 2 i 0.0549(4) -0.0322(3) 0.2644(3) 1. 0 d O4 O2- 2 i 0.3871(4) 0.0705(3) 0.3946(3) 1. 0 d O5 O2- 2 i 0.6316(4) 0.6491(3) 0.8891(3) 1. 0 d O6 O2- 2 i 0.3723(3) 0.7931(3) 0.8696(3) 1. 0 d O7 O2- 2 i 0.0136(4) 0.2709(3) 0.2753(3) 1. 0 d O8 O2- 2 i 0.5205(4) 0.6528(3) 0.1165(3) 1. 0 d O9 O2- 2 i 0.2110(4) -0.0366(3) 0.0724(3) 1. 0 d O10 O2- 2 i 0.6857(4) 0.8862(3) 0.1325(3) 1. 0 d O11 O2- 2 i 0.1974(3) 0.5055(3) 0.2902(3) 1. 0 d O12 O2- 2 i 0.8730(4) 0.4307(3) 0.0537(3) 1. 0 d F1 F1- 2 i 0.8466(3) 0.1120(2) 0.4116(3) 1. 0 d F2 F1- 2 i 0.4423(3) 0.4103(2) 0.5982(3) 1. 0 d H1 H1+ 2 i -1. -1. -1. 1. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Fe3+ 3.000 P5+ 5.000 O2- -2.000 F1- -1.000 H1+ 1.000
1000488.cif
#------------------------------------------------------------------------------ #$Date: 2016-04-17 23:42:03 +0300 (Sun, 17 Apr 2016) $ #$Revision: 182184 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000488.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_1000488 loop_ _publ_author_name 'Le Meins, J.-M.' 'Courbion, G.' _publ_section_title ; Hydrothermal synthesis and crystal structure of SrAl~2~(PO~4~)~2~F~2~: a new three-dimensional framework with channels delimited by a helical anionic border ; _journal_coden_ASTM EJSCE5 _journal_issue 10-11 _journal_name_full ; European Journal of Solid State and Inorganic Chemistry ; _journal_page_first 639 _journal_page_last 653 _journal_paper_doi 10.1016/S0992-4361(99)80005-8 _journal_volume 35 _journal_year 1998 _chemical_formula_structural 'Sr Al2 (P O4)2 F2' _chemical_formula_sum 'Al2 F2 O8 P2 Sr' _chemical_name_systematic ; Strontium dialuminium bis(phosphate(V)) difluoride ; _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 4 _cell_length_a 12.026(1) _cell_length_b 12.199(1) _cell_length_c 4.666(1) _cell_volume 684.5 _refine_ls_R_factor_all 0.039 _cod_database_code 1000488 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_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 Sr1 0.0089(1) 0.0012(1) -0.0052(2) 0.0047(2) -0.0041(2) 0.0249(2) Al1 0.0064(4) -0.0002(3) 0.0007(4) 0.0021(4) .0000(5) 0.0037(4) Al2 0.0061(4) .0000(4) .0000(3) 0.0026(5) -0.0002(4) 0.0036(4) P1 0.0063(3) 0.0007(2) -0.0004(3) 0.0022(3) 0.0001(4) 0.0041(3) P2 0.0060(3) 0.0004(3) .0000(2) 0.0032(4) -0.0001(3) 0.0034(3) O1 0.009(1) .0000(8) -0.0035(9) 0.004(1) .000(1) 0.006(1) O2 0.009(1) 0.001(1) 0.002(1) 0.004(1) -0.002(1) 0.005(1) O3 0.009(9) -0.001(1) -0.004(9) 0.005(1) .000(1) 0.006(1) O4 0.008(1) .000(1) -0.001(1) 0.004(1) 0.001(1) 0.007(1) O5 0.008(1) -0.001(1) 0.0015(8) 0.001(1) -0.001(1) 0.006(1) O6 0.007(1) .000(1) 0.001(8) 0.002(1) 0.001(1) 0.007(1) O7 0.008(1) 0.001(1) 0.001(1) 0.002(1) -0.001(1) 0.008(1) O8 0.007(1) .000(1) -0.002(1) 0.003(1) -0.002(1) 0.011(1) F1 0.010(1) -0.0003(8) 0.0005(7) 0.004(1) -0.002(1) 0.007(1) F2 0.0086(8) -0.0004(7) 0.0026(8) 0.005(1) -0.0005(8) 0.007(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 Sr1 Sr2+ 4 a 0.0043(1) 0.2366(1) 0.2512(1) 1. 0 d Al1 Al3+ 4 a 0.2501(1) 0.3936(1) 0.2527(3) 1. 0 d Al2 Al3+ 4 a 0.1439(1) -0.0027(1) 0.4953(2) 1. 0 d P1 P5+ 4 a 0.2403(1) 0.2168(1) 0.7545(2) 1. 0 d P2 P5+ 4 a -0.0342(1) -0.0010(1) -0.0269(2) 1. 0 d O1 O2- 4 a 0.0478(2) 0.0403(2) 0.2033(6) 1. 0 d O2 O2- 4 a 0.1953(2) 0.2821(2) 0.0114(6) 1. 0 d O3 O2- 4 a 0.4727(2) 0.0477(2) 0.2151(6) 1. 0 d O4 O2- 4 a 0.2940(2) 0.2938(2) 0.5322(6) 1. 0 d O5 O2- 4 a 0.1054(2) 0.4045(2) 0.4063(6) 1. 0 d O6 O2- 4 a 0.3957(2) 0.3979(2) 0.1010(6) 1. 0 d O7 O2- 4 a 0.1613(2) 0.8556(2) 0.3499(6) 1. 0 d O8 O2- 4 a 0.1423(2) 0.1493(3) 0.6318(6) 1. 0 d F1 F1- 4 a 0.2917(2) 0.5059(2) 0.4856(4) 1. 0 d F2 F1- 4 a 0.2622(2) 0.0386(2) 0.2840(5) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Al3+ 3.000 P5+ 5.000 O2- -2.000 F1- -1.000
1000489.cif
#------------------------------------------------------------------------------ #$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $ #$Revision: 186542 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000489.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_1000489 loop_ _publ_author_name 'Toumi, M.' 'Hlel, F.' 'Ben Chaabane, T.' 'Smiri, L.' 'Laligant, Y.' 'Emery, J.' _publ_section_title ; X-ray powder structure determination of Li~6~P~6~O~18~ &#x00B7; 3H~2~O ; _journal_coden_ASTM EJSCE5 _journal_issue 10-11 _journal_name_full ; European Journal of Solid State and Inorganic Chemistry ; _journal_page_first 689 _journal_page_last 697 _journal_paper_doi 10.1016/S0992-4361(99)80009-5 _journal_volume 35 _journal_year 1998 _chemical_formula_structural 'Li6 (P6 O18) (H2 O)3' _chemical_formula_sum 'H6 Li6 O21 P6' _chemical_name_systematic 'Hexalithium cyclo-hexaphosphate trihydrate' _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 15.7442(2) _cell_length_b 15.7442(2) _cell_length_c 12.5486(2) _cell_volume 2693.8 _refine_ls_R_factor_all 0.09 _cod_original_sg_symbol_H-M 'R -3 m H' _cod_database_code 1000489 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z x,x-y,z y-x,y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z -x,y-x,-z x-y,-y,-z 1/3+x,2/3+y,2/3+z 2/3+x,1/3+y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z 2/3-y,1/3-x,1/3+z 1/3+x,2/3+x-y,2/3+z 2/3+x,1/3+x-y,1/3+z 1/3-x+y,2/3+y,2/3+z 2/3-x+y,1/3+y,1/3+z 1/3-x,2/3-y,2/3-z 2/3-x,1/3-y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z 2/3+y,1/3+x,1/3-z 1/3-x,2/3-x+y,2/3-z 2/3-x,1/3-x+y,1/3-z 1/3+x-y,2/3-y,2/3-z 2/3+x-y,1/3-y,1/3-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 P1 P5+ 36 i 0.4784(1) 0.3322 0.0343(1) 1. 0 d O1 O2- 36 i 0.4567(2) 0.3599(2) 0.1427(3) 1. 0 d O2 O2- 36 i 0.7093(2) 0.5959(2) -0.0508(3) 1. 0 d O3 O2- 18 h 0.5734(2) 0.4266(2) -0.0165(4) 1. 0 d O4 O2- 18 h 0.2595(2) 0.7405(2) 0.9387(3) 1. 0 d O5 O2- 18 h 0.2341(2) 0.7659(2) 0.6905(4) 1. 0 d Li1 Li1+ 18 g 0.3080(9) 0. 0.5 1. 0 d Li2 Li1+ 18 h 0.1899(5) 0.8101(5) 0.5826(11) 1. 0 d H1 H1+ 36 i 0.17 0.72 0.74 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number P5+ 5.000 O2- -2.000 Li1+ 1.000 H1+ 1.000
1000490.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000490.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_1000490 loop_ _publ_author_name 'Lacorre, P' 'Pannetier, J' 'Fleischer, T' 'Hoppe, R' 'Ferey, G' _publ_section_title ; Ordered magnetic frustration: XVI.Magnetic structure of Cs Co F4 at 1.5 K ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 37 _journal_page_last 45 _journal_paper_doi 10.1016/0022-4596(91)90271-I _journal_volume 93 _journal_year 1991 _chemical_formula_structural 'Cs (Co F4)' _chemical_formula_sum 'Co Cs F4' _chemical_name_systematic 'Caesium tetrafluorocobaltate' _space_group_IT_number 120 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 120 _symmetry_space_group_name_Hall 'I -4 -2c' _symmetry_space_group_name_H-M 'I -4 c 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 20 _cell_length_a 12.4476(6) _cell_length_b 12.4476(6) _cell_length_c 12.9277(7) _cell_volume 2003.1 _refine_ls_R_factor_all 0.114 _cod_database_code 1000490 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,1/2+z x,-y,1/2+z -y,x,-z y,-x,-z -y,-x,1/2-z y,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,z 1/2+x,1/2-y,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,-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 Cs1 Cs1+ 4 a 0. 0. 0.25 1. 0 d Cs2 Cs1+ 16 i 0.3499(7) 0.8282(7) 0.6816(5) 1. 0 d Co1 Co3+ 4 d 0.5 0. 0. 1. 0 d Co2 Co3+ 16 i 0.7918(12) 0.0725(11) 0.9833(10) 1. 0 d F1 F1- 16 i 0.3421(7) 0.9999(5) 0.9947(9) 1. 0 d F2 F1- 16 i 0.1397(5) 0.0661(6) 0.9843(7) 1. 0 d F3 F1- 16 i 0.0755(11) 0.2072(12) 0.1409(7) 1. 0 d F4 F1- 16 i 0.9193(11) 0.7909(12) 0.8616(7) 1. 0 d F5 F1- 8 h 0.2196(5) 0.7196(5) 0.5 1. 0 d F6 F1- 8 g 0. 0.5 0.1419(8) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Co3+ 3.000 F1- -1.000
1000491.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000491.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_1000491 loop_ _publ_author_name 'Lacorre, P' 'Pannetier, J' 'Fleischer, T' 'Hoppe, R' 'Ferey, G' _publ_section_title ; Ordered magnetic frustration: XVI.Magnetic structure of Cs Co F4 at 1.5 K ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 37 _journal_page_last 45 _journal_paper_doi 10.1016/0022-4596(91)90271-I _journal_volume 93 _journal_year 1991 _chemical_formula_structural 'Cs (Co F4)' _chemical_formula_sum 'Co Cs F4' _chemical_name_systematic 'Caesium tetrafluorocobaltate' _space_group_IT_number 120 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 120 _symmetry_space_group_name_Hall 'I -4 -2c' _symmetry_space_group_name_H-M 'I -4 c 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 20 _cell_length_a 12.4353(4) _cell_length_b 12.4353(4) _cell_length_c 12.8612(5) _cell_volume 1988.8 _refine_ls_R_factor_all 0.094 _cod_database_code 1000491 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,1/2+z x,-y,1/2+z -y,x,-z y,-x,-z -y,-x,1/2-z y,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,z 1/2+x,1/2-y,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,-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 Cs1 Cs1+ 4 a 0. 0. 0.25 1. 0 d Cs2 Cs1+ 16 i 0.3433(9) 0.8341(9) 0.6799(3) 1. 0 d Co1 Co3+ 4 d 0.5 0. 0. 1. 0 d Co2 Co3+ 16 i 0.7932(8) 0.0749(8) 0.9861(9) 1. 0 d F1 F1- 16 i 0.3432(5) 0.0014(3) 0.9899(7) 1. 0 d F2 F1- 16 i 0.1412(4) 0.0655(4) 0.9912(8) 1. 0 d F3 F1- 16 i 0.0767(10) 0.2094(13) 0.1444(6) 1. 0 d F4 F1- 16 i 0.9197(10) 0.7912(13) 0.8632(6) 1. 0 d F5 F1- 8 h 0.2208(4) 0.7208(4) 0.5 1. 0 d F6 F1- 8 g 0. 0.5 0.1433(6) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Co3+ 3.000 F1- -1.000
1000492.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000492.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_1000492 loop_ _publ_author_name 'Courbion, G' 'Jacoboni, C' 'de Pape, R' _publ_section_title 'Structure cristalline de Cs2 Na Al3 F12' _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 3190 _journal_page_last 3193 _journal_paper_doi 10.1107/S0567740876009928 _journal_volume 32 _journal_year 1976 _chemical_formula_structural 'Cs2 Na (Al3 F12)' _chemical_formula_sum 'Al3 Cs2 F12 Na' _chemical_name_systematic ; Dicaesium sodium phyllo-tetrafluoroaluminate ; _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3* 2' _symmetry_space_group_name_H-M 'R -3 m :R' _cell_angle_alpha 57.45(1) _cell_angle_beta 57.45(1) _cell_angle_gamma 57.45(1) _cell_formula_units_Z 1 _cell_length_a 7.310(3) _cell_length_b 7.310(3) _cell_length_c 7.310(3) _cell_volume 260.0 _exptl_crystal_density_meas 3.7(10) _refine_ls_R_factor_all 0.028 _cod_original_sg_symbol_H-M 'R -3 m R' _cod_database_code 1000492 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,x,z y,z,x x,z,y z,x,y z,y,x -x,-y,-z -y,-x,-z -y,-z,-x -x,-z,-y -z,-x,-y -z,-y,-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 Cs1 Cs1+ 2 c 0.37877(6) 0.37877(6) 0.37877(6) 1. 0 d Na1 Na1+ 1 a 0. 0. 0. 1. 0 d Al1 Al3+ 3 d 0.5 0. 0. 1. 0 d F1 F1- 6 h 0.2968(4) 0.2968(4) -0.0768(4) 1. 0 d F2 F1- 6 h -0.0847(4) -0.0847(4) 0.3828(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Na1+ 1.000 Al3+ 3.000 F1- -1.000
1000493.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000493.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_1000493 loop_ _publ_author_name 'Fourquet, J L' 'Jacoboni, C' 'de Pape, R' _publ_section_title ; Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation A de nouvelles positions cristallographiques dans le groupe d'espace FD3M ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 393 _journal_page_last 404 _journal_paper_doi 10.1016/0025-5408(73)90043-3 _journal_volume 8 _journal_year 1973 _chemical_formula_structural 'Rb Nb2 O5 F' _chemical_formula_sum 'F Nb2 O5 Rb' _chemical_name_systematic 'Rubidium diniobium pentaoxide fluoride' _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 10.492(5) _cell_length_b 10.492(5) _cell_length_c 10.492(5) _cell_volume 1155.0 _refine_ls_R_factor_all 0.11 _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_database_code 1000493 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 Rb1 Rb1+ 32 e 0.352(5) 0.352(5) 0.352(5) 0.125 0 d Rb2 Rb1+ 32 e 0.398(5) 0.398(5) 0.398(5) 0.125 0 d Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d O1 O2- 48 f 0.326(5) 0.125 0.125 0.8333 0 d F1 F1- 48 f 0.326(5) 0.125 0.125 0.1667 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Nb5+ 5.000 O2- -2.000 F1- -1.000
1000494.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000494.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_1000494 loop_ _publ_author_name 'Fourquet, J L' 'Jacoboni, C' 'de Pape, R' _publ_section_title ; Les Pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation A de nouvelles positions cristallographiques dans les groupe d'espace FD3M ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 393 _journal_page_last 404 _journal_paper_doi 10.1016/0025-5408(73)90043-3 _journal_volume 8 _journal_year 1973 _chemical_formula_structural 'Tl Nb2 O5 F' _chemical_formula_sum 'F Nb2 O5 Tl' _chemical_name_systematic 'Thallium diniobium pentaoxide fluoride' _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 10.506(5) _cell_length_b 10.506(5) _cell_length_c 10.506(5) _cell_volume 1159.6 _refine_ls_R_factor_all 0.11 _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_database_code 1000494 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 Tl1 Tl1+ 32 e 0.413(5) 0.413(5) 0.413(5) 0.25 0 d Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d O1 O2- 48 f 0.322(5) 0.125 0.125 0.8333 0 d F1 F1- 48 f 0.322(5) 0.125 0.125 0.1667 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 Nb5+ 5.000 O2- -2.000 F1- -1.000
1000495.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000495.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_1000495 loop_ _publ_author_name 'Fourquet, J L' 'Jacoboni, C' 'de Pape, R' _publ_section_title ; Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation A de nouvelles positions cristallographiques dans le groupe d'espace FD3M ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 393 _journal_page_last 404 _journal_paper_doi 10.1016/0025-5408(73)90043-3 _journal_volume 8 _journal_year 1973 _chemical_formula_structural 'Cs Nb2 O5 F' _chemical_formula_sum 'Cs F Nb2 O5' _chemical_name_systematic 'Caesium diniobium pentaoxide fluoride' _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 10.525(5) _cell_length_b 10.525(5) _cell_length_c 10.525(5) _cell_volume 1165.9 _refine_ls_R_factor_all 0.06 _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_database_code 1000495 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 Cs1 Cs1+ 32 e 0.365(5) 0.365(5) 0.365(5) 0.125 0 d Cs2 Cs1+ 32 e 0.385(5) 0.385(5) 0.385(5) 0.125 0 d Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d O1 O2- 48 f 0.318(5) 0.125 0.125 0.8333 0 d F1 F1- 48 f 0.318(5) 0.125 0.125 0.1667 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Nb5+ 5.000 O2- -2.000 F1- -1.000
1000496.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000496.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_1000496 loop_ _publ_author_name 'Fourquet, J L' 'Plet, F' 'Courbion, G' 'Bulou, A' 'de Pape, R' _publ_section_title ; Etude de la filiation structurale des phases M(I) Al F4 (M(I) = K, Rb, Tl, N H4, Cs) ; _journal_coden_ASTM RVCMA8 _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 490 _journal_page_last 500 _journal_volume 16 _journal_year 1979 _chemical_formula_structural 'Rb (Al F4)' _chemical_formula_sum 'Al F4 Rb' _chemical_name_systematic 'Rubidium tetrafluoroluminate' _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 2 _cell_length_a 5.125(2) _cell_length_b 5.125(2) _cell_length_c 6.283(2) _cell_volume 165.0 _exptl_crystal_density_meas 3.8(1) _refine_ls_R_factor_all 0.071 _cod_database_code 1000496 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 Rb1 Rb1+ 2 c 0. 0.5 0.5 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 1. 0 d F1 F1- 4 g 0.237(21) 0.737 0. 1. 0 d F2 F1- 4 e 0. 0. 0.273(6) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 F1- -1.000
1000497.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000497.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_1000497 loop_ _publ_author_name 'Renaudin, J' 'Ferey, G' 'de Kozak, A' 'Samouel, M' _publ_section_title 'Structure cristalline de Ba2 Zn7 F18' _journal_coden_ASTM RVCMA8 _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 497 _journal_page_last 507 _journal_volume 23 _journal_year 1986 _chemical_formula_structural 'Ba2 Zn7 F18' _chemical_formula_sum 'Ba2 F18 Zn7' _chemical_name_systematic 'Barium zinc fluoride (2/7/18)' _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 94.24(2) _cell_angle_beta 92.82(2) _cell_angle_gamma 116.39(2) _cell_formula_units_Z 1 _cell_length_a 7.032(2) _cell_length_b 7.292(2) _cell_length_c 7.505(2) _cell_volume 342.3 _exptl_crystal_density_meas 5.17 _refine_ls_R_factor_all 0.066 _cod_database_code 1000497 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-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 Ba1 0.0105(2) 0.0056(1) -0.0015(1) 0.0094(2) 0.0004(1) 0.0115(2) Zn1 0.0107(4) 0.0061(4) 0.0012(4) 0.0075(4) 0.0020(4) 0.0091(4) Zn2 0.0104(3) 0.0051(3) -0.0008(2) 0.0068(3) 0.0012(3) 0.0094(3) Zn3 0.0098(3) 0.0053(3) 0.0008(3) 0.0081(3) 0.0011(3) 0.0092(3) Zn4 0.0103(3) 0.0055(4) 0.0007(2) 0.0081(3) 0.0018(3) 0.0095(3) F1 0.0102(14) 0.0062(15) 0.0002(14) 0.0136(15) 0.0015(15) 0.0130(17) F2 0.0098(16) 0.0012(15) -0.0014(14) 0.0128(17) -0.0020(15) 0.0118(18) F3 0.0098(14) 0.0048(16) 0.0020(15) 0.0134(16) 0.0012(16) 0.0160(19) F4 0.0217(17) 0.0081(16) 0.0077(16) 0.0098(14) 0.0053(15) 0.0102(16) F5 0.0091(15) 0.0049(16) 0.0003(16) 0.0126(15) -0.0025(12) 0.0106(16) F6 0.0151(15) 0.0077(15) 0.0013(15) 0.0102(14) 0.0017(15) 0.0100(16) F7 0.0196(15) 0.0097(17) 0.0006(17) 0.0108(14) 0.0030(16) 0.0152(18) F8 0.0114(15) 0.0078(15) 0.0008(16) 0.0115(15) -0.0011(14) 0.0208(21) F9 0.0136(15) 0.0078(16) -0.0010(12) 0.0104(14) 0.0032(16) 0.0132(17) 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+ 2 i 0.3160(1) 0.6877(1) 0.6320(1) 1. 0 d Zn1 Zn2+ 1 b 0. 0. 0.5 1. 0 d Zn2 Zn2+ 2 i 0.1916(1) 0.8715(1) 0.1791(1) 1. 0 d Zn3 Zn2+ 2 i 0.8217(1) 0.6198(1) 0.8062(1) 1. 0 d Zn4 Zn2+ 2 i 0.6104(1) 0.7331(1) 0.1240(1) 1. 0 d F1 F1- 2 i 0.4785(7) 0.5614(7) 0.3224(6) 1. 0 d F2 F1- 2 i 0.1085(7) 0.7713(7) 0.9241(6) 1. 0 d F3 F1- 2 i 0.7162(7) 0.9888(7) 0.5565(6) 1. 0 d F4 F1- 2 i 0.9187(7) 0.7177(7) 0.5721(6) 1. 0 d F5 F1- 2 i 0.9071(7) 0.8728(7) 0.2390(6) 1. 0 d F6 F1- 2 i 0.7036(7) 0.8238(7) 0.8800(6) 1. 0 d F7 F1- 2 i 0.1027(7) 0.6046(7) 0.2848(6) 1. 0 d F8 F1- 2 i 0.4972(7) 0.9275(7) 0.1839(6) 1. 0 d F9 F1- 2 i 0.6788(7) 0.4861(7) 0.0258(6) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Zn2+ 2.000 F1- -1.000
1000498.cif
#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000498.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_1000498 loop_ _publ_author_name 'Lacorre, P' 'Pannetier, J' 'Pebler, J' 'Nagel, J' 'Babel, D' 'de Kozak, A' 'Samouel, M' 'Ferey, G' _publ_section_title ; Ordered magnetic frustration: XVII. Is Ba Mn Fe F7 frustrated? Mossbauer spectrocopy, magnetic susceptibility, and magnetic structure at 2 K ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 296 _journal_page_last 308 _journal_paper_doi 10.1016/0022-4596(92)90185-X _journal_volume 101 _journal_year 1992 _chemical_formula_structural 'Ba Mn Fe F7' _chemical_formula_sum 'Ba F7 Fe Mn' _chemical_name_systematic 'Barium manganese iron fluoride (1/1/1/7)' _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 94.568(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5075(1) _cell_length_b 10.9584(2) _cell_length_c 9.1427(2) _cell_volume 550.0 _refine_ls_R_factor_all 0.085 _cod_database_code 1000498 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 0.2280(9) 0.1685(4) 0.0425(6) 1. 0 d Mn1 Mn2+ 4 e 0.8103(10) 0.0631(4) 0.3803(6) 1. 0 d Fe1 Fe3+ 4 e 0.6926(4) 0.1205(2) 0.7665(3) 1. 0 d F1 F1- 4 e 0.404(1) 0.2823(5) 0.2853(6) 1. 0 d F2 F1- 4 e 0.4993(9) 0.0299(6) 0.2515(4) 1. 0 d F3 F1- 4 e 0.1445(10) 0.3996(4) 0.0107(5) 1. 0 d F4 F1- 4 e 0.9837(8) 0.4835(4) 0.2807(6) 1. 0 d F5 F1- 4 e 0.0972(8) 0.7378(4) 0.2144(5) 1. 0 d F6 F1- 4 e 0.3466(8) 0.6469(4) 0.9398(5) 1. 0 d F7 F1- 4 e 0.7159(10) 0.4053(4) 0.4754(6) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Mn2+ 2.000 Fe3+ 3.000 F1- -1.000
1000499.cif
#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000499.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_1000499 loop_ _publ_author_name 'Fourquet, J L' 'Jacoboni, C' 'de Pape, R' _publ_section_title ; Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation A de nouvelles positions cristallographiques dans le groupe d'espace FD3M ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 393 _journal_page_last 404 _journal_paper_doi 10.1016/0025-5408(73)90043-3 _journal_volume 8 _journal_year 1973 _chemical_formula_structural 'Rb Co (Cr F6)' _chemical_formula_sum 'Co Cr F6 Rb' _chemical_name_systematic 'Rubidium cobalt hexafluorochromate(III)' _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 10.277(5) _cell_length_b 10.277(5) _cell_length_c 10.277(5) _cell_volume 1085.4 _refine_ls_R_factor_all 0.11 _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_database_code 1000499 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 Rb1 Rb1+ 32 e 0.352(5) 0.352(5) 0.352(5) 0.125 0 d Rb2 Rb1+ 32 e 0.398(5) 0.398(5) 0.398(5) 0.125 0 d Co1 Co2+ 16 c 0. 0. 0. 0.5 0 d Cr1 Cr3+ 16 c 0. 0. 0. 0.5 0 d F1 F1- 48 f 0.312 0.125 0.125 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Co2+ 2.000 Cr3+ 3.000 F1- -1.000