#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1004151.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_1004151 _chemical_name_systematic 'Thallium pentaborate' _chemical_formula_structural 'Tl (B5 O8)' _chemical_formula_sum 'B5 O8 Tl' _publ_section_title ; Dehydration process of Tl B5 O6 (O H)4 . 2(H2 O) and crystal structure of Tl B5 O8 ; loop_ _publ_author_name 'Touboul, M' 'Nowogrocki, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 136 _journal_year 1998 _journal_page_first 216 _journal_page_last 220 _cell_length_a 7.557(3) _cell_length_b 11.925(6) _cell_length_c 14.734(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1327.8 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 O2- -2.000 B3+ 3.000 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 Tl1 Tl1+ 8 c 0.06591(4) 0.20798(3) 0.12226(2) 1. 0 d O1 O2- 8 c 0.4203(6) 0.2944(4) 0.0736(3) 1. 0 d O2 O2- 8 c 0.6768(6) 0.1792(4) 0.0640(4) 1. 0 d O3 O2- 8 c 0.9036(6) 0.4904(4) 0.0921(4) 1. 0 d O4 O2- 8 c 0.4874(6) 0.4637(4) 0.1508(3) 1. 0 d O5 O2- 8 c 0.4453(6) 0.1350(4) 0.1724(3) 1. 0 d O6 O2- 8 c 0.6313(6) 0.2937(5) 0.1966(3) 1. 0 d O7 O2- 8 c 0.3002(6) 0.4689(4) 0.0235(3) 1. 0 d O8 O2- 8 c 0.1119(6) 0.4433(4) 0.2031(4) 1. 0 d B1 B3+ 8 c 0.5797(10) 0.3995(6) 0.2129(6) 1. 0 d B2 B3+ 8 c 0.5472(10) 0.2261(5) 0.1265(7) 1. 0 d B3 B3+ 8 c 0.6917(10) 0.0704(7) 0.0445(6) 1. 0 d B4 B3+ 8 c 0.4033(10) 0.4060(7) 0.0813(6) 1. 0 d B5 B3+ 8 c 0.4775(10) 0.0259(7) 0.1565(6) 1. 0 d _refine_ls_R_factor_all 0.023