#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100054.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_global _chemical_name_systematic ; Barium Titanium Boron Oxide (1/1/2/6) ; _chemical_formula_structural 'Ba Ti B2 O6' _chemical_formula_sum 'B2 Ba O6 Ti' _publ_section_title ; A structural study of BaTi(BO~3~)~2~ ; _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _[local]_cod_cif_authors_sg_H-M 'R -3' loop_ _publ_author_name 'Zhang, S' 'Wu, X' 'Chen, X' 'He, M' 'Cao, Y' 'Song,Y' 'Ni,D' _journal_name_full 'Materials Research Bulletin' _journal_volume 38 _journal_year 2003 _journal_page_first 783 _journal_page_last 788 _cell_length_a 5.0205(2) _cell_length_b 5.0205(2) _cell_length_c 16.3844(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 357.641(1) _cell_formula_units_Z 3 _symmetry_cell_setting Hexagonal 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_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ti4+ 4.000 B3+ 3.000 O2- -2.000 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 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 _refine_ls_R_factor_all 0.09