#------------------------------------------------------------------------------ #$Date: 2017-04-21 12:46:03 +0300 (Fri, 21 Apr 2017) $ #$Revision: 195653 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/57/1545777.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_1545777 loop_ _publ_author_name 'Mehlhorn, Von B' 'Hoppe, R' _publ_section_title ; Neue Hexafluorozirkonate(IV): BaZrF6, PbZrF6, EuZrF6, SrZrF6 ; _journal_name_full 'Zeitschrift fur anorganische und allgemeine Chemie' _journal_page_first 180 _journal_page_last 188 _journal_paper_doi 10.1002/zaac.19764250213 _journal_volume 425 _journal_year 1976 _chemical_formula_sum 'Ba F6 Zr' _chemical_formula_weight 342.54 _space_group_IT_number 67 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 67 _symmetry_space_group_name_Hall '-C 2a 2' _symmetry_space_group_name_H-M 'C m m a' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 7.681 _cell_length_b 11.357 _cell_length_c 5.511 _cell_volume 480.742 _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 10.342 _exptl_crystal_density_diffrn 4.73 _exptl_crystal_density_meas 4.71 _exptl_crystal_F_000 300 _refine_ls_number_reflns 294 _refine_ls_R_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.0947 _cod_data_source_file Z-Anorg-Allg-Chem-1976-425-180-188.cif _cod_data_source_block BaZrF6 _cod_original_sg_symbol_Hall '-C 2b 2' _cod_database_code 1545777 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/2-y,z 3 x,-y,-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 x,1/2+y,-z 7 -x,y,z 8 x,1/2-y,z 9 1/2+x,1/2+y,z 10 1/2-x,-y,z 11 1/2+x,1/2-y,-z 12 1/2-x,y,-z 13 1/2-x,1/2-y,-z 14 1/2+x,y,-z 15 1/2-x,1/2+y,z 16 1/2+x,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba Uiso 0.00000 0.25000 0.4416(2) 1.000 0.0122(5) . . . . Zr Zr Uiso 0.25000 0.00000 0.00000 1.000 0.0143(8) . . . . F1 F Uiso 0.00000 0.4300(10) 0.153(2) 1.000 0.020(5) . . . . F2 F Uiso 0.3020(10) 0.3750(10) 0.2470(10) 1.000 0.026(3) . . . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Zr F1 62.2(3) 2_555 . 4_545 yes F1 Zr F2 132.5(3) 2_555 . 6_545 yes F1 Zr F2 70.4(3) 2_555 . 8_555 yes F1 Zr F1 135.8(4) 2_555 . 9_545 yes F1 Zr F1 138.5(4) 2_555 . 11_555 yes F1 Zr F2 80.4(4) 2_555 . 13_555 yes F1 Zr F2 79.9(4) 2_555 . 15_545 yes F1 Zr F2 70.4(3) 4_545 . 6_545 yes F1 Zr F2 132.5(3) 4_545 . 8_555 yes F1 Zr F1 138.5(4) 4_545 . 9_545 yes F1 Zr F1 135.8(4) 4_545 . 11_555 yes F1 Zr F2 79.9(4) 4_545 . 13_555 yes F1 Zr F2 80.4(4) 4_545 . 15_545 yes F2 Zr F2 157.0(3) 6_545 . 8_555 yes F1 Zr F2 80.4(4) 9_545 . 6_545 yes F1 Zr F2 79.9(4) 11_555 . 6_545 yes F2 Zr F2 94.6(3) 6_545 . 13_555 yes F2 Zr F2 90.0(4) 6_545 . 15_545 yes F1 Zr F2 79.9(4) 9_545 . 8_555 yes F1 Zr F2 80.4(4) 11_555 . 8_555 yes F2 Zr F2 90.0(4) 8_555 . 13_555 yes F2 Zr F2 94.6(3) 8_555 . 15_545 yes F1 Zr F1 62.2(3) 9_545 . 11_555 yes F1 Zr F2 132.5(3) 9_545 . 13_555 yes F1 Zr F2 70.4(3) 9_545 . 15_545 yes F1 Zr F2 70.4(3) 11_555 . 13_555 yes F1 Zr F2 132.5(3) 11_555 . 15_545 yes F2 Zr F2 157.0(3) 13_555 . 15_545 yes Zr F1 Zr 117.8(5) 2_555 . 6_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zr F1 2.243(6) . 2_555 yes Zr F1 2.243(6) . 4_545 yes Zr F2 2.007(9) . 6_545 yes Zr F2 2.007(9) . 8_555 yes Zr F1 2.243(6) . 9_545 yes Zr F1 2.243(6) . 11_555 yes Zr F2 2.007(9) . 13_555 yes Zr F2 2.007(9) . 15_545 yes