#------------------------------------------------------------------------------ #$Date: 2009-12-09 20:38:08 +0200 (Wed, 09 Dec 2009) $ #$Revision: 924 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1007255.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_1007255 _chemical_name_systematic ; Sodium tris(chromato)phosphate(V) trihydrate ; _chemical_formula_structural 'Na3 (P Cr3 O13) (H2 O)3' _chemical_formula_sum 'Cr3 H6 Na3 O16 P' _[local]_cod_chemical_formula_sum_orig 'H6 Cr3 Na3 O16 P' _publ_section_title ; Crystal structure of Na3 P Cr3 O13 (H2 O)13: A new type of chromophosphoric anion ; loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Durif, A' 'Guitel, J C' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 33 _journal_year 1980 _journal_page_first 325 _journal_page_last 333 _cell_length_a 11.72(3) _cell_length_b 14.89(3) _cell_length_c 16.59(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2895.1 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P b c 21' _symmetry_Int_Tables_number 29 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,1/2+z' 'x,1/2-y,1/2+z' '-x,1/2+y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 P5+ 5.000 Cr6+ 6.000 O2- -2.000 H1+ 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 Na1 Na1+ 4 a 0.4963(5) 0.3773(5) 0.3141(4) 1. 0 d Na2 Na1+ 4 a 0.1777(6) 0.1170(4) 0.1693(4) 1. 0 d Na3 Na1+ 4 a 0.3152(5) 0.3685(4) 0.4912(4) 1. 0 d Na4 Na1+ 4 a 0.8922(5) 0.1203(4) 0.1022(4) 1. 0 d Na5 Na1+ 4 a -0.0184(6) 0.1308(6) 0.3295(4) 1. 0 d Na6 Na1+ 4 a 0.6095(5) 0.1238(4) 0.0192(4) 1. 0 d P1 P5+ 4 a -0.0017(3) 0.4465(3) 0.2085 1. 0 d P2 P5+ 4 a 0.4807(3) 0.1906(3) 0.4298(2) 1. 0 d Cr1 Cr6+ 4 a 0.8284(2) 0.8211(1) 0.3028(2) 1. 0 d Cr2 Cr6+ 4 a 0.0705(2) 0.3248(1) 0.0548(2) 1. 0 d Cr3 Cr6+ 4 a 0.8164(2) 0.3051(2) 0.2664(2) 1. 0 d Cr4 Cr6+ 4 a 0.3073(2) 0.0540(1) 0.3507(2) 1. 0 d Cr5 Cr6+ 4 a 0.6705(2) 0.0665(2) 0.3520(2) 1. 0 d Cr6 Cr6+ 4 a 0.5514(2) 0.4211(1) 0.0847(2) 1. 0 d O1 O2- 4 a 0.2000(9) 0.3442(7) 0.0368(7) 1. 0 d O2 O2- 4 a 0.6812(10) 0.3194(8) 0.2713(6) 1. 0 d O3 O2- 4 a 0.1742(10) 0.3248(7) 0.3994(7) 1. 0 d O4 O2- 4 a 0.0051(8) 0.0460(7) 0.2047(6) 1. 0 d O5 O2- 4 a 0.2961(10) 0.3366(8) 0.2693(7) 1. 0 d O6 O2- 4 a -0.0007(10) 0.1568(13) 0.4761(8) 1. 0 d O7 O2- 4 a 0.0784(11) 0.4133(8) 0.2794(7) 1. 0 d O8 O2- 4 a 0.0507(9) 0.2247(7) 0.0879(7) 1. 0 d O9 O2- 4 a 0.1180(8) 0.2291(6) 0.2685(6) 1. 0 d O10 O2- 4 a 0.8479(9) 0.2249(7) 0.2063(7) 1. 0 d O11 O2- 4 a 0.8815(10) 0.4087(8) 0.2294(7) 1. 0 d O12 O2- 4 a 0.0349(10) 0.4023(12) 0.1299(10) 1. 0 d O13 O2- 4 a 0.8724(10) 0.2798(7) 0.3482(8) 1. 0 d O14 O2- 4 a 0.8029(12) 0.0816(9) 0.3713(8) 1. 0 d O15 O2- 4 a 0.4770(8) 0.2892(8) 0.4390(6) 1. 0 d O16 O2- 4 a 0.3257(9) 0.0423(6) 0.2565(7) 1. 0 d O17 O2- 4 a 0.1761(10) 0.0606(7) 0.3712(6) 1. 0 d O18 O2- 4 a 0.5969(9) 0.1619(8) 0.3923(6) 1. 0 d O19 O2- 4 a 0.3744(9) 0.4774(7) 0.3925(6) 1. 0 d O20 O2- 4 a 0.6476(12) 0.0621(9) 0.2575(9) 1. 0 d O21 O2- 4 a 0.4505(8) 0.0247(6) 0.0636(6) 1. 0 d O22 O2- 4 a 0.6825(8) 0.3826(6) 0.0822(6) 1. 0 d O23 O2- 4 a 0.4721(9) 0.3555(8) 0.0118(7) 1. 0 d O24 O2- 4 a 0.4969(9) 0.4015(11) 0.1692(7) 1. 0 d O25 O2- 4 a 0.3795(8) 0.1594(7) 0.3757(6) 1. 0 d O26 O2- 4 a 0.635(1) 0.4721(7) 0.3975(7) 1. 0 d O27 O2- 4 a 0.3294(9) 0.2027(6) 0.1179(6) 1. 2 d O28 O2- 4 a 0.5647(10) 0.1921(7) 0.1510(6) 1. 2 d O29 O2- 4 a 0.7741(8) 0.2181(6) 0.0155(6) 1. 2 d O30 O2- 4 a -0.0436(9) 0.4371(7) 0.4751(6) 1. 2 d O31 O2- 4 a 0.0176(9) 0.0355(6) 0.0467(6) 1. 2 d O32 O2- 4 a 0.7288(8) 0.0216(7) 0.1004(6) 1. 2 d H1 H1+ 4 a -1. -1. -1. 12. 0 dum 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 0.00451(48) 0.00025(29) -0.00055(29) 0.00239(33) 0.00007(23) 0.00134(21) Na2 0.00426(49) -0.00112(36) 0.00007(33) 0.00321(30) -0.00047(24) 0.00311(25) Na3 0.00332(47) -0.00007(35) 0.00017(32) 0.00416(33) -0.00079(23) 0.00278(24) Na4 0.00468(50) -0.00022(33) -0.00060(29) 0.00295(30) 0.00002(22) 0.00217(24) Na5 0.00411(53) -0.00042(33) 0.00115(29) 0.00369(42) 0.00031(26) 0.00306(30) Na6 0.00361(49) 0.00035(33) -0.00094(30) 0.00310(31) 0.00002(24) 0.00277(26) P1 0.00313(26) -0.00022(18) -0.00018(20) 0.00161(20) 0.00035(15) 0.00166(13) P2 0.00285(28) -0.00031(18) -0.00035(16) 0.00095(18) 0.00005(14) 0.00153(13) Cr1 0.00267(17) 0.00019(12) 0.00036(11) 0.00149(10) 0.00010(9) 0.00172(7) Cr2 0.00331(17) 0.00013(11) -0.00026(11) 0.00161(11) -0.00008(8) 0.00159(81) Cr3 0.00263(17) 0.00033(12) 0.00053(12) 0.00163(11) 0.00010(9) 0.00226(8) Cr4 0.00304(18) -0.00026(12) -0.00036(12) 0.00162(10) -0.00013(9) 0.00195(9) Cr5 0.00400(19) 0.00026(13) 0.00056(13) 0.00181(11) -0.00017(9) 0.00179(9) Cr6 0.00292(16) -0.00003(11) 0.00010(11) 0.00142(10) -0.00014(8) 0.00136(8) _refine_ls_R_factor_all 0.063