#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/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 _chemical_name_systematic ; Tetrabarium heptafluoropentaoxodimolybdate tris(hydrogendifluoride) hydrate ; _chemical_formula_structural 'Ba4 (Mo2 O5 F7) (H F2)3 (H2 O)' _chemical_formula_sum 'Ba4 F13 H5 Mo2 O6' _[local]_cod_chemical_formula_sum_orig 'H5 Ba4 F13 Mo2 O6' _publ_section_title ; Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O ; loop_ _publ_author_name 'Fourquet, J L' 'Duroy, H' 'Crosnier-Lopez, M P' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_coden_ASTM ZAACAB _journal_volume 623 _journal_year 1997 _journal_page_first 439 _journal_page_last 443 _cell_length_a 16.49699(100) _cell_length_b 8.6939(5) _cell_length_c 11.5174(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1651.9 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n n m' _symmetry_Int_Tables_number 58 _symmetry_cell_setting orthorhombic 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_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Mo6+ 6.000 O2- -2.000 F1- -1.000 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 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_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) _refine_ls_R_factor_all 0.0295 _cod_database_code 1000451