#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000132.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_1000132 _chemical_name_systematic ; Barium hexafluorozirconate hydrate (1/1/0.04) - $-gamma ; _chemical_formula_structural 'Ba (Zr F6) (H2 O)0.0375' _chemical_formula_sum 'H.075 Ba F6 O.0375 Zr' _publ_section_title ; Synthesis and crystal structure of $-gamma-Ba Zr F6 ; loop_ _publ_author_name 'Le Bail, A' 'Mercier, A M' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 101 _journal_year 1992 _journal_page_first 229 _journal_page_last 236 _cell_length_a 13.193(2) _cell_length_b 7.499(1) _cell_length_c 19.83899(300) _cell_angle_alpha 90 _cell_angle_beta 91.69(1) _cell_angle_gamma 90 _cell_volume 1961.9 _cell_formula_units_Z 16 _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 Ba2+ 2.000 Zr4+ 4.000 F1- -1.000 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 Ba1 Ba2+ 8 f 0.32238(1) 0.04532(2) 0.20900(1) 1. 0 d Ba2 Ba2+ 8 f 0.59026(1) 0.23555(2) 0.05596(1) 1. 0 d Zr1 Zr4+ 8 f 0.15283(1) 0.02202(2) 0.37282(1) 1. 0 d Zr2 Zr4+ 8 f 0.43164(1) 0.25112(2) 0.87041(1) 1. 0 d F1 F1- 8 f 0.4803(1) 0.4359(2) 0.56097(6) 1. 0 d F2 F1- 8 f 0.2349(1) 0.3143(2) 0.66426(7) 1. 0 d F3 F1- 8 f 0.5487(1) 0.1202(2) 0.54013(7) 1. 0 d F4 F1- 8 f 0.6381(1) 0.2594(2) 0.72242(7) 1. 0 d F5 F1- 8 f 0.2882(1) 0.3921(2) 0.53683(6) 1. 0 d F6 F1- 8 f 0.3251(1) 0.5970(2) 0.71877(6) 1. 0 d F7 F1- 8 f 0.3991(1) 0.7278(2) 0.60613(7) 1. 0 d F8 F1- 8 f 0.6647(1) 0.4595(2) 0.61204(8) 1. 0 d F9 F1- 8 f 0.4889(1) 0.4546(2) 0.68117(7) 1. 0 d F10 F1- 8 f 0.4041(1) 0.2038(2) 0.62730(8) 1. 0 d F11 F1- 8 f 0.0415(1) 0.5020(2) 0.16988(8) 1. 0 d F12 F1- 8 f 0.7097(1) 0.1269(2) 0.61173(7) 1. 0 d O1 O2- 4 e 0. 0.252(2) 0.75 0.15(1) 0 d H1 H1+ 8 f -1. -1. -1. 0.15(1) 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 0.0130(1) 0.0016(1) 0.0025(1) 0.0095(1) 0.0012(1) 0.0126(1) Ba2 0.0106(1) -0.0008(1) 0.0001(1) 0.0102(1) 0.0006(1) 0.0134(1) Zr1 0.0068(1) 0.0008(1) 0.0010(1) 0.0075(1) -0.0006(1) 0.0097(1) Zr2 0.0072(1) -0.0013(1) -0.0005(1) 0.0068(1) 0.0003(1) 0.0097(1) F1 0.0134(5) 0.0013(4) 0.0017(4) 0.0133(5) 0.0008(4) 0.0116(5) F2 0.0127(5) -0.0026(4) 0.0032(4) 0.0144(5) 0.0006(4) 0.0157(5) F3 0.0205(6) 0.0054(5) -0.0044(4) 0.0154(5) -0.0063(5) 0.0156(6) F4 0.0173(6) 0.0036(4) -0.0028(4) 0.0151(5) -0.0016(4) 0.0132(5) F5 0.0135(5) 0.0011(5) -0.0005(4) 0.0223(6) -0.0054(5) 0.0132(5) F6 0.0152(5) 0.0022(4) 0.0029(4) 0.0121(5) -0.0013(4) 0.0136(5) F7 0.0159(5) -0.0010(4) 0.0050(5) 0.0102(5) 0.0015(4) 0.0218(6) F8 0.0142(5) -0.0027(4) -0.0015(5) 0.0137(6) 0.0046(5) 0.0223(6) F9 0.0154(5) 0.0071(5) -0.0024(4) 0.0240(7) -0.0067(5) 0.0130(5) F10 0.0130(5) 0.0014(4) 0.0037(5) 0.0102(5) 0.0046(5) 0.0300(7) F11 0.0175(6) 0.0008(4) -0.0015(5) 0.0118(6) -0.0053(5) 0.0274(7) F12 0.0119(5) 0.0082(4) 0.0012(4) 0.0198(6) -0.0006(5) 0.0182(6) _refine_ls_R_factor_all 0.016