#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002743.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_2002743 _chemical_name_systematic 'Iron cerium tungstate ditungstate' _chemical_formula_structural 'Fe Ce (W O4) (W2 O8)' _chemical_formula_sum 'Ce Fe O12 W3' _publ_section_title ; Ein neuer Strukturtyp am Lanthanoid-Oxowolframat Fe Ce (W O4) W2 O8 = Fe Ce (W O4)3 ; loop_ _publ_author_name 'Gressling, T' 'Mueller-Buschbaum, Hk' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_volume 622 _journal_year 1996 _journal_page_first 254 _journal_page_last 258 _cell_length_a 7.4859(12) _cell_length_b 7.5277(10) _cell_length_c 16.502(3) _cell_angle_alpha 100.998(11) _cell_angle_beta 96.18(2) _cell_angle_gamma 98.62(2) _cell_volume 893.6 _cell_formula_units_Z 4 _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 W6+ 6.000 Fe3+ 3.000 Ce3+ 3.000 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 W1 W6+ 2 i 0.075430(13) 0.789460(11) 0.145350(6) 1. 0 d W2 W6+ 2 i 0.003090(13) 0.356580(11) 0.139880(6) 1. 0 d W3 W6+ 2 i 0.478570(14) 0.795790(12) 0.592890(7) 1. 0 d W4 W6+ 2 i 0.069360(14) 0.287540(12) 0.591610(7) 1. 0 d W5 W6+ 2 i 0.426830(13) 0.714740(11) 0.850330(6) 1. 0 d W6 W6+ 2 i 0.487100(13) 0.146610(11) 0.854450(6) 1. 0 d Fe1 Fe3+ 2 i 0.29311(5) 0.45812(5) 0.99890(3) 1. 0 d Fe2 Fe3+ 2 i 0.21476(5) 0.04110(5) 0.00040(3) 1. 0 d Ce1 Ce3+ 2 i 0.38411(2) 0.63763(2) 0.332150(9) 1. 0 d Ce2 Ce3+ 2 i 0.01445(2) 0.20839(2) 0.333720(9) 1. 0 d O1 O2- 2 i 0.4267(3) 0.7243(3) 0.4856(2) 1. 0 d O2 O2- 2 i 0.9991(2) 0.1396(2) 0.06821(11) 1. 0 d O3 O2- 2 i 0.6240(3) 0.7360(2) 0.93280(12) 1. 0 d O4 O2- 2 i 0.2512(2) 0.8796(2) 0.07472(11) 1. 0 d O5 O2- 2 i 0.9788(2) 0.6186(2) 0.20019(12) 1. 0 d O6 O2- 2 i 0.0687(2) 0.9897(2) 0.21456(12) 1. 0 d O7 O2- 2 i 0.8739(3) 0.7662(2) 0.06522(13) 1. 0 d O8 O2- 2 i 0.8277(3) 0.2755(2) 0.20460(13) 1. 0 d O9 O2- 2 i 0.2527(2) 0.6147(2) 0.92129(12) 1. 0 d O10 O2- 2 i 0.5260(3) 0.8895(2) 0.79804(13) 1. 0 d O11 O2- 2 i 0.6779(3) 0.2358(2) 0.79744(13) 1. 0 d O12 O2- 2 i 0.3806(2) 0.9876(2) 0.92187(12) 1. 0 d O13 O2- 2 i 0.1195(2) 0.5104(2) 0.07482(12) 1. 0 d O14 O2- 2 i 0.1812(3) 0.3662(2) 0.22047(13) 1. 0 d O15 O2- 2 i 0.4546(3) 0.5179(2) 0.78115(14) 1. 0 d O16 O2- 2 i 0.0468(4) 0.2605(3) 0.4843(2) 1. 0 d O17 O2- 2 i 0.9293(3) 0.4520(2) 0.63308(13) 1. 0 d O18 O2- 2 i 0.6483(3) 0.6716(2) 0.63082(13) 1. 0 d O19 O2- 2 i 0.2776(3) 0.7523(3) 0.6361(2) 1. 0 d O20 O2- 2 i 0.9891(3) 0.0790(3) 0.6215(2) 1. 0 d O21 O2- 2 i 0.5707(4) 0.0323(3) 0.6220(2) 1. 0 d O22 O2- 2 i 0.3036(4) 0.3526(3) 0.6264(2) 1. 0 d O23 O2- 2 i 0.4983(3) 0.3639(2) 0.93075(12) 1. 0 d O24 O2- 2 i 0.3063(3) 0.1409(3) 0.7784(2) 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 W1 0.00439(3) 0.00065(2) 0.00057(3) 0.00381(3) 0.00090(2) 0.00466(3) W2 0.00393(3) 0.00009(2) 0.00065(3) 0.00354(3) 0.00086(2) 0.00452(3) W3 0.00866(4) 0.00242(2) 0.00040(3) 0.00668(3) 0.00204(3) 0.00652(4) W4 0.00923(4) 0.00332(3) 0.00082(3) 0.00739(3) 0.00034(3) 0.00589(4) W5 0.00389(3) 0.00043(2) 0.00063(3) 0.00363(3) 0.00065(2) 0.00489(3) W6 0.00490(3) 0.00039(2) 0.00098(3) 0.00379(3) 0.00132(3) 0.00564(4) Fe1 0.00773(15) 0.00050(11) 0.00109(13) 0.01079(12) 0.00363(11) 0.0104(2) Fe2 0.00947(14) 0.00222(10) 0.00127(13) 0.00845(11) 0.00154(11) 0.00834(15) Ce1 0.00719(5) 0.00058(4) 0.00137(4) 0.00606(4) 0.00137(4) 0.00648(5) Ce2 0.00727(5) 0.00157(4) 0.00206(4) 0.00676(4) 0.00096(4) 0.00526(5) O1 0.0201(10) 0.0033(7) 0.0029(9) 0.0198(8) 0.0049(8) 0.0191(11) O2 0.0034(6) 0.0004(4) 0.0008(6) 0.0032(5) 0.0009(5) 0.0027(6) O3 0.0068(7) 0.0012(5) 0.0006(6) 0.0071(6) 0.0016(5) 0.0068(7) O4 0.0042(6) 0.0004(5) 0.0002(6) 0.0041(5) 0.0008(5) 0.0041(7) O5 0.0055(7) 0.0004(5) 0.0017(6) 0.0055(5) 0.0009(5) 0.0056(7) O6 0.0060(7) 0.0005(5) 0.0015(6) 0.0061(5) 0.0015(5) 0.0051(7) O7 0.0082(7) 0.0015(5) 0.0011(6) 0.0081(6) 0.0017(5) 0.0077(8) O8 0.0080(7) 0.0011(5) 0.0007(7) 0.0080(6) 0.0018(5) 0.0081(8) O9 0.0051(7) 0.0009(5) 0.0007(6) 0.0052(5) 0.0012(5) 0.0051(7) O10 0.0100(8) 0.0018(6) 0.0022(7) 0.0102(6) 0.0024(6) 0.0106(8) O11 0.0083(7) 0.0011(5) 0.0004(7) 0.0082(6) 0.0017(5) 0.0081(8) O12 0.0055(7) 0.0007(5) 0.0006(6) 0.0052(5) 0.0011(5) 0.0059(7) O13 0.0057(7) 0.0009(5) 0.0014(6) 0.0055(5) 0.0011(5) 0.0057(7) O14 0.0087(7) 0.0013(5) 0.0014(7) 0.0090(6) 0.0021(6) 0.0091(8) O15 0.0124(8) 0.0021(6) 0.0018(7) 0.0122(6) 0.0029(6) 0.0120(9) O16 0.0226(11) 0.0037(8) 0.0032(10) 0.0226(9) 0.0045(8) 0.0221(12) O17 0.0112(8) 0.0019(6) 0.0019(7) 0.0109(6) 0.0020(6) 0.0108(8) O18 0.0089(7) 0.0014(5) 0.0008(7) 0.0091(6) 0.0025(6) 0.0094(8) O19 0.0184(10) 0.0036(7) 0.0028(9) 0.0193(8) 0.0041(7) 0.0190(11) O20 0.0207(10) 0.0032(7) 0.0024(9) 0.0202(8) 0.0045(8) 0.0209(11) O21 0.0238(11) 0.0039(8) 0.0036(10) 0.0218(8) 0.0050(8) 0.0221(12) O22 0.0299(13) 0.0051(10) 0.0045(12) 0.030(1) 0.0053(10) 0.0303(15) O23 0.0070(7) 0.0010(5) 0.0004(6) 0.0072(6) 0.0021(5) 0.0066(7) O24 0.0184(10) 0.0037(7) 0.0022(9) 0.0181(8) 0.0043(7) 0.0179(10) _refine_ls_R_factor_all 0.1036 _cod_database_code 2002743