#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100054.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_1100054 loop_ _publ_author_name 'Zhang, S' 'Wu, X' 'Chen, X' 'He, M' 'Cao, Y' Song,Y Ni,D _publ_section_title ; A structural study of BaTi(BO~3~)~2~ ; _journal_name_full 'Materials Research Bulletin' _journal_page_first 783 _journal_page_last 788 _journal_paper_doi 10.1016/S0025-5408(03)00073-4 _journal_volume 38 _journal_year 2003 _chemical_formula_structural 'Ba Ti B2 O6' _chemical_formula_sum 'B2 Ba O6 Ti' _chemical_name_systematic ; Barium Titanium Boron Oxide (1/1/2/6) ; _space_group_IT_number 147 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 5.0205(2) _cell_length_b 5.0205(2) _cell_length_c 16.3844(1) _cell_volume 357.641(1) _refine_ls_R_factor_all 0.09 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 1100054 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 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 Ba Ba2+ 3 a 0.0000 0.0000 0.0000 1. 0 d Ti Ti4+ 3 b 0.0000 0.0000 0.5 1. 0 d B B3+ 6 c 0.0000 0.0000 -0.2342(5) 1. 0 d O O2- 18 f 0.3132(3) 0.1271(2) -0.2365(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ti4+ 4.000 B3+ 3.000 O2- -2.000