#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100055.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_1100055 _chemical_name_systematic ; Calcium Lanthanum Boron Oxide (3/3/5/15) ; _chemical_formula_structural 'Ca3 La3 B5 O15' _chemical_formula_sum 'B5 Ca3 La3 O15' _publ_section_title ; A structural study of Ca~3~La~3~(BO~3~)~5~ ; loop_ _publ_author_name 'Zhang, Y' 'Liang, J' 'Chen, X' 'He, M' 'Xu, T' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 327 _journal_year 2001 _journal_page_first 96 _journal_page_last 99 _cell_length_a 10.5319(3) _cell_length_b 10.5319(3) _cell_length_c 6.4077(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 615.53 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-x,-y,1/2+z' 'y,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-x+y,y,z' 'x,x-y,z' 'y,x,1/2+z' 'x-y,-y,1/2+z' '-x,-x+y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number B3+ 3.000 Ca2+ 2.000 La3+ 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 B1 B3+ 2 a 0. 0. 0.7520(4) 1. 0 d B2 B3+ 2 b 0.3333 0.6667 0.3933(6) 1. 0 d B3 B3+ 6 c 0.8033(6) -0.8033(6) 0.4614(8) 1. 0 d Ca1 Ca2+ 6 c 0.5271(1) -0.5271(1) 0.2366(5) 1. 0 d La1 La3+ 6 c 0.8440(1) -0.8440(1) -0.0826(2) 1. 0 d O1 O2- 12 d 0.3738(4) 0.0668(4) 0.5516(9) 1. 0 d O2 O2- 6 c 0.9269(2) -0.9269(3) 0.2566(4) 1. 0 d O3 O2- 6 c 0.4087(2) -0.4087(2) 0.3993(9) 1. 0 d O4 O2- 6 c 0.7750(3) -0.7750(3) -0.2691(6) 1. 0 d _refine_ls_R_factor_all 0.08 _cod_database_code 1100055