#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008121.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_1008121 _chemical_name_systematic 'Iron(III) vanadium oxide (6.5/11.5/35)' _chemical_formula_structural 'Fe6.5 V11.5 O35' _chemical_formula_sum 'Fe6.5 O35 V11.5' _publ_section_title ; The Crystal Structure of a New Mixed Oxide of Iron and Vanadium, (Fe V)~18~ O~35~ ; loop_ _publ_author_name 'Grey, I E' 'Anne, M' 'Collomb, A' 'Muller, J' 'Marezio, M' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 37 _journal_year 1981 _journal_page_first 219 _journal_page_last 227 _cell_length_a 10.209(3) _cell_length_b 9.387(3) _cell_length_c 6.564(2) _cell_angle_alpha 100.52(5) _cell_angle_beta 94.35(5) _cell_angle_gamma 98.85(4) _cell_volume 607.6 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 V3+ 3.000 V5+ 5.000 V4+ 4.000 O2- -2.000 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 Fe1 Fe3+ 2 i 0.38198(5) 0.00505(5) 0.34189(8) 0.8 0 d V1 V3+ 2 i 0.38198(5) 0.00505(5) 0.34189(8) 0.2 0 d Fe2 Fe3+ 2 i 0.41738(5) 0.30556(6) 0.20229(9) 0.8 0 d V2 V3+ 2 i 0.41738(5) 0.30556(6) 0.20229(9) 0.2 0 d V3 V5+ 2 i 0.70031(6) 0.00284(6) 0.16619(9) 1. 0 d V4 V5+ 2 i 0.50781(6) 0.68489(6) 0.29032(9) 1. 0 d V5 V5+ 2 i 0.10557(6) 0.30164(6) 0.38373(9) 1. 0 d Fe3 Fe3+ 2 i 0.01298(7) 0.93745(7) 0.25177(14) 0.5 0 d V6 V4+ 2 i 0.01298(7) 0.93745(7) 0.25177(14) 0.5 0 d Fe4 Fe3+ 2 i 0.81805(5) 0.64649(6) 0.09079(8) 0.8 0 d V7 V3+ 2 i 0.81805(5) 0.64649(6) 0.09079(8) 0.2 0 d Fe5 Fe3+ 2 i 0.78192(7) 0.37963(6) 0.27240(9) 0.35 0 d V8 V4+ 2 i 0.78192(7) 0.37963(6) 0.27240(9) 0.65 0 d V9 V4+ 2 i 0.18551(6) 0.71694(6) 0.21951(9) 1. 0 d O1 O2- 1 a 0. 0. 0. 1. 0 d O2 O2- 2 i 0.4315(3) 0.5232(3) 0.3132(4) 1. 0 d O3 O2- 2 i 0.0024(3) 0.7301(3) 0.1513(4) 1. 0 d O4 O2- 2 i 0.6064(3) 0.3418(3) 0.2416(5) 1. 0 d O5 O2- 2 i 0.9879(3) 0.3871(3) 0.3109(4) 1. 0 d O6 O2- 2 i 0.8084(3) 0.5950(3) 0.3788(4) 1. 0 d O7 O2- 2 i 0.4046(3) 0.2252(3) 0.4674(4) 1. 0 d O8 O2- 2 i 0.1927(3) 0.6512(3) 0.4332(4) 1. 0 d O9 O2- 2 i 0.3860(3) 0.0807(3) 0.0776(4) 1. 0 d O10 O2- 2 i 0.3840(3) 0.7852(3) 0.2255(4) 1. 0 d O11 O2- 2 i 0.1923(3) 0.5625(3) 0.9919(4) 1. 0 d O12 O2- 2 i 0.7808(3) 0.1679(3) 0.1474(4) 1. 0 d O13 O2- 2 i 0.1974(2) 0.9274(3) 0.3016(4) 1. 0 d O14 O2- 2 i 0.0327(3) 0.1318(3) 0.4300(4) 1. 0 d O15 O2- 2 i 0.8128(3) 0.8962(3) 0.2263(4) 1. 0 d O16 O2- 2 i 0.6127(3) 0.6631(3) 0.0936(4) 1. 0 d O17 O2- 2 i 0.5875(3) 0.0171(3) 0.3575(4) 1. 0 d O18 O2- 2 i 0.2113(3) 0.2951(3) 0.1843(4) 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 Fe1 0.0065(2) 0.0011(2) 0.0002(2) 0.0066(2) 0.0011(2) 0.0064(2) V1 0.0065(2) 0.0011(2) 0.0002(2) 0.0066(2) 0.0011(2) 0.0064(2) Fe2 0.0113(2) 0.0006(2) .0000(2) 0.0062(2) 0.0016(2) 0.0058(2) V2 0.0113(2) 0.0006(2) .0000(2) 0.0062(2) 0.0016(2) 0.0058(2) V3 0.0060(2) 0.0011(2) 0.0009(2) 0.0065(2) 0.0006(2) 0.0056(2) V4 0.0063(2) 0.0020(2) 0.0010(2) 0.0061(2) 0.0010(2) 0.0055(2) V5 0.0069(2) 0.0013(2) 0.0010(2) 0.0059(2) 0.0005(2) 0.0048(2) Fe3 0.0091(3) 0.0025(2) .0000(3) 0.0106(3) -0.0082(3) 0.0541(5) V6 0.0091(3) 0.0025(2) .0000(3) 0.0106(3) -0.0082(3) 0.0541(5) Fe4 0.00740(2) 0.0011(2) 0.0005(2) 0.0082(2) 0.0018(2) 0.0072(2) V7 0.0074(2) 0.0011(2) 0.0005(2) 0.0082(2) 0.0018(2) 0.0072(2) Fe5 0.0143(3) 0.0014(2) 0.0013(2) 0.0044(2) 0.0006(2) 0.0050(2) V8 0.0141(3) 0.0014(2) 0.0013(2) 0.0044(2) 0.0006(2) 0.0050(2) V9 0.0067(2) 0.0015(2) 0.0011(2) 0.0063(2) 0.0014(2) 0.0061(2) O1 0.01640(18) 0.0014(13) 0.0016(14) 0.0129(16) 0.0057(14) 0.0108(16) O2 0.0126(12) 0.0024(9) 0.0029(9) 0.0093(10) 0.0010(9) 0.0134(12) O3 0.0068(11) 0.0009(8) 0.0005(8) 0.0075(10) -0.0012(8) 0.0107(11) O4 0.0205(14) 0.0092(14) 0.0090(11) 0.0156(12) 0.0064(10) 0.0193(13) O5 0.0102(12) 0.0037(9) 0.0008(9) 0.0104(11) 0.0013(9) 0.0107(11) O6 0.0115(12) 0.0010(8) 0.0008(8) 0.0074(10) -0.0008(8) 0.0061(10) O7 0.0120(12) 0.0036(9) 0.0006(9) 0.0073(10) 0.0024(8) 0.0104(11) O8 0.0144(12) 0.002(1) 0.0015(9) 0.0119(11) 0.0027(9) 0.0092(11) O9 0.0115(12) 0.0007(9) 0.0007(9) 0.0088(10) 0.0020(9) 0.0092(11) O10 0.0082(11) 0.0007(8) 0.0003(9) 0.0065(10) 0.0003(8) 0.0097(11) O11 0.0102(11) 0.0019(8) 0.0013(8) 0.007(1) 0.0014(8) 0.0078(10) O12 0.0114(12) 0.0002(9) 0.0031(9) 0.0076(10) 0.0002(9) 0.0150(12) O13 0.0059(10) 0.0002(8) -0.0005(8) 0.0074(10) 0.0002(8) 0.0130(11) O14 0.0116(12) 0.0010(9) 0.0016(9) 0.0084(10) 0.0002(8) 0.0087(11) O15 0.0091(12) 0.0028(9) .0000(9) 0.0125(11) 0.0049(9) 0.0125(12) O16 0.0103(12) 0.0022(9) 0.0016(9) 0.0126(12) 0.0023(9) 0.0064(10) O17 0.0081(11) 0.0010(9) 0.0009(9) 0.0114(11) 0.0028(9) 0.0078(10) O18 0.0094(12) 0.0043(9) 0.0002(9) 0.0131(11) 0.0018(8) 0.0064(10) _refine_ls_R_factor_all 0.038