#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008151.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_1008151 _chemical_name_systematic 'Caesium tetrafluorotitanate(III)' _chemical_formula_structural 'Cs Ti F4' _chemical_formula_sum 'Cs F4 Ti' _publ_section_title ; Structural and magnetic studies of cesium fluorotitanate (Cs Ti F~4~) ; _space_group_IT_number 129 _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _[local]_cod_cif_authors_sg_H-M 'P 4/n m m Z' loop_ _publ_author_name 'Sabatier, R' 'Vasson, A M' 'Vasson, A' 'Lethuillier, P' 'Soubeyroux, J L' 'Chevalier, R' 'Cousseins, J C' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 17 _journal_year 1982 _journal_page_first 369 _journal_page_last 377 _cell_length_a 7.897(2) _cell_length_b 7.897(2) _cell_length_c 6.506(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 405.7 _cell_formula_units_Z 4 _exptl_crystal_density_meas 4.19 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,y,z' 'x,1/2-y,z' '1/2-x,1/2-y,z' 'y,x,z' '1/2-y,x,z' 'y,1/2-x,z' '1/2-y,1/2-x,z' '-x,-y,-z' '1/2+x,-y,-z' '-x,1/2+y,-z' '1/2+x,1/2+y,-z' '-y,-x,-z' '1/2+y,-x,-z' '-y,1/2+x,-z' '1/2+y,1/2+x,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Ti3+ 3.000 F1- -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 Cs1 Cs1+ 2 b 0.75 0.25 0.5 1. 0 d Cs2 Cs1+ 2 c 0.25 0.25 0.4483(3) 1. 0 d Ti1 Ti3+ 4 d 0. 0. 0. 1. 0 d F1 F1- 8 i 0.25 -0.0019(19) 0.0470(16) 1. 0 d F2 F1- 8 j -0.0295(9) -0.0295(9) 0.2840(15) 1. 0 d _refine_ls_R_factor_all 0.052 _cod_database_code 1008151 _journal_paper_doi 10.1016/0025-5408(82)90087-3