#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000340.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_1000340 _chemical_name_systematic ; Trisodium tetrastrontium fluoropentachromate(III) ; _chemical_formula_structural 'Na3 Sr4 (Cr5 F26)' _chemical_formula_sum 'Cr5 F26 Na3 Sr4' _publ_section_title ; New pentamers of octahedra: structural and magnetic characterization of Na~3~Sr~4~Cr~5~F~26~ ; loop_ _publ_author_name 'Hemon, A' 'Courbion, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 98 _journal_year 1992 _journal_page_first 358 _journal_page_last 365 _cell_length_a 19.959(2) _cell_length_b 7.450(1) _cell_length_c 29.291(6) _cell_angle_alpha 90 _cell_angle_beta 111.244(9) _cell_angle_gamma 90 _cell_volume 4059.4 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic 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_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Cr3+ 3.000 Na1+ 1.000 F1- -1.000 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 f 0.30813(2) 0.0412(1) 0.25372(1) 1. 0 d Sr2 Sr2+ 8 f 0.18742(2) -0.0408(1) 0.34955(1) 1. 0 d Sr3 Sr2+ 8 f 0.17752(2) -0.0038(1) 0.09344(1) 1. 0 d Sr4 Sr2+ 8 f 0.32007(2) -0.0015(1) 0.00634(1) 1. 0 d Cr1 Cr3+ 8 f 0.36549(3) 0.0376(1) 0.39923(2) 1. 0 d Cr2 Cr3+ 8 f 0.12635(3) -0.0023(1) 0.22038(2) 1. 0 d Cr3 Cr3+ 8 f 0.37239(3) -0.0055(1) 0.15738(2) 1. 0 d Cr4 Cr3+ 8 f 0.13385(3) 0.0393(1) 0.96562(2) 1. 0 d Cr5 Cr3+ 8 f 0.00002(3) 0.2488(1) 0.11290(2) 1. 0 d Na1 Na1+ 4 e 0. 0.7469(4) 0.25 1. 0 d Na2 Na1+ 4 e 0. 0.2519(4) 0.25 1. 0 d Na3 Na1+ 8 f -0.0004(1) 0.2575(4) 0.6260(1) 1. 0 d Na4 Na1+ 8 f 0.0005(1) 0.2504(3) -0.0026(1) 1. 0 d F1 F1- 8 f 0.1887(2) 0.1687(4) 0.4869(1) 1. 0 d F2 F1- 8 f 0.4147(2) 0.2273(4) 0.1600(1) 1. 0 d F3 F1- 8 f 0.2990(1) 0.1544(4) 0.4216(1) 1. 0 d F4 F1- 8 f 0.0821(1) 0.2314(4) 0.7027(1) 1. 0 d F5 F1- 8 f 0.0466(1) 0.1208(4) 0.1739(1) 1. 0 d F6 F1- 8 f 0.0806(1) 0.0139(4) 0.2676(1) 1. 0 d F7 F1- 8 f 0.1990(1) 0.1556(4) 0.0212(1) 1. 0 d F8 F1- 8 f 0.3030(1) 0.4039(4) 0.0672(1) 1. 0 d F9 F1- 8 f 0.0820(1) 0.4870(4) 0.2723(1) 1. 0 d F10 F1- 8 f 0.0695(1) 0.4394(4) 0.1304(1) 1. 0 d F11 F1- 8 f 0.3198(2) -0.0003(4) 0.0897(1) 1. 0 d F12 F1- 8 f 0.3032(1) 0.0926(4) 0.3348(1) 1. 0 d F13 F1- 8 f 0.1775(2) 0.2137(4) 0.2419(1) 1. 0 d F14 F1- 8 f 0.2945(1) 0.1135(4) 0.1661(1) 1. 0 d F15 F1- 8 f -0.0541(1) 0.1302(4) 0.4169(1) 1. 0 d F16 F1- 8 f 0.1890(1) 0.3245(4) 0.1080(1) 1. 0 d F17 F1- 8 f 0.0837(1) 0.2437(4) 0.5914(1) 1. 0 d F18 F1- 8 f 0.1703(2) 0.2740(4) 0.3412(1) 1. 0 d F19 F1- 8 f 0.0452(2) 0.3806(4) 0.3490(1) 1. 0 d F20 F1- 8 f 0.0538(1) 0.3668(4) 0.4441(1) 1. 0 d F21 F1- 8 f 0.4184(1) 0.0240(4) -0.0351(1) 1. 0 d F22 F1- 8 f -0.0694(1) -0.0597(4) 0.5971(1) 1. 0 d F23 F1- 8 f 0.2967(1) 0.3747(3) 0.2315(1) 1. 0 d F24 F1- 8 f 0.1781(2) 0.0243(4) 0.6786(1) 1. 0 d F25 F1- 8 f 0.0794(1) 0.0220(4) 0.5045(1) 1. 0 d F26 F1- 8 f -0.0836(1) 0.2600(4) 0.5505(1) 1. 0 d 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 0.0135(2) -0.0005(2) 0.0067(1) 0.0109(2) 0.0006(1) 0.0121(2) Sr2 0.0115(2) 0.0007(1) 0.0024(1) 0.0113(2) 0.0006(1) 0.0089(2) Sr3 0.0127(2) -0.0013(2) 0.0043(1) 0.0105(2) -0.0006(1) 0.0095(2) Sr4 0.0111(2) -0.0003(2) 0.0030(1) 0.0109(2) -0.0001(1) 0.0084(2) Cr1 0.0086(3) -0.0006(2) 0.0028(2) 0.0095(3) -0.0004(2) 0.0076(3) Cr2 0.0076(3) 0.0001(2) 0.0022(2) 0.0094(3) 0.0011(2) 0.0077(3) Cr3 0.0087(3) 0.0003(2) 0.0031(2) 0.0091(3) -0.0009(2) 0.0078(3) Cr4 0.0076(3) -0.0001(2) 0.0023(2) 0.0096(3) 0.0001(2) 0.0077(3) Cr5 0.0077(3) 0.0007(2) 0.0022(2) 0.0086(3) 0.0005(2) 0.0076(3) Na1 0.0166(13) 0. 0.0060(11) 0.0240(15) 0. 0.0225(14) Na2 0.0166(14) 0. 0.0057(15) 0.0170(15) 0. 0.0590(23) Na3 0.0145(10) -0.0022(10) 0.0041(7) 0.0553(16) -0.0018(10) 0.0139(9) Na4 0.0139(8) -0.0047(8) 0.0051(7) 0.0197(10) -0.0019(8) 0.0173(9) F1 0.0185(14) -0.0035(11) 0.0038(12) 0.0115(14) -0.0049(12) 0.0313(16) F2 0.0165(13) -0.0012(11) 0.0096(11) 0.0123(13) .0000(11) 0.0215(14) F3 0.0130(12) 0.0031(10) 0.0086(10) 0.0172(14) 0.0009(10) 0.0143(12) F4 0.0159(12) 0.0045(10) 0.0032(10) 0.0137(14) 0.001(1) 0.0138(12) F5 0.0138(12) 0.0052(12) 0.0008(10) 0.0265(16) 0.0082(12) 0.0141(13) F6 0.0125(12) 0.0042(11) 0.0054(9) 0.0202(15) 0.0020(11) 0.0117(11) F7 0.0163(12) -0.0067(11) 0.0012(10) 0.0165(14) -0.002(1) 0.0094(11) F8 0.0159(13) -0.0051(11) 0.0078(10) 0.0198(15) -0.0006(11) 0.0140(13) F9 0.0160(13) -0.0018(11) 0.0032(10) 0.0174(14) -0.0004(10) 0.0110(11) F10 0.0160(13) -0.0065(10) 0.0097(11) 0.0151(14) -0.0020(11) 0.0176(13) F11 0.0252(14) 0.0016(13) 0.0018(10) 0.0248(16) 0.0003(11) 0.0070(11) F12 0.0151(12) -0.0007(101) 0.0017(10) 0.0191(14) 0.0028(10) 0.0096(11) F13 0.0223(14) -0.0057(12) 0.0062(11) 0.0164(15) -0.0006(11) 0.0188(14) F14 0.0098(11) 0.0047(10) 0.0058(10) 0.0189(14) 0.0014(11) 0.0152(12) F15 0.0193(14) -0.0038(11) 0.0081(11) 0.0191(15) 0.0049(11) 0.0170(13) F16 0.0136(12) 0.0023(10) 0.0061(11) 0.0115(13) 0.0013(11) 0.0226(14) F17 0.0147(12) -0.004(1) 0.0079(10) 0.0100(12) -0.0026(10) 0.0193(13) F18 0.0360(18) 0.0117(13) 0.0087(14) 0.0143(15) -0.0002(12) 0.0247(16) F19 0.0159(13) -0.0058(12) 0.0080(11) 0.0279(17) 0.0050(12) 0.0199(14) F20 0.0202(14) -0.0054(11) 0.0028(11) 0.0162(14) -0.0071(10) 0.0124(12) F21 0.0165(12) -0.0012(11) 0.0012(9) 0.0227(15) -0.0004(11) 0.0084(11) F22 0.0158(13) 0.0067(11) -0.0006(10) 0.0192(15) 0.0014(10) 0.0099(12) F23 0.0100(11) -0.0025(9) 0.0016(9) 0.0107(12) -0.0023(10) 0.0119(12) F24 0.0212(13) -0.0002(12) 0.0117(11) 0.0222(15) 0.0007(11) 0.0158(12) F25 0.0171(12) 0.0061(12) 0.0084(10) 0.0249(16) 0.0019(12) 0.0142(12) F26 0.0152(13) -0.0032(11) 0.0019(10) 0.0146(14) 0.0009(11) 0.0148(12) _refine_ls_R_factor_all 0.034 _cod_database_code 1000340