#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001037.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_1001037 _chemical_name_systematic 'Thallium niobium oxide (1/7/18.3)' _chemical_formula_structural 'Tl0.96 Nb7 O18.25' _chemical_formula_sum 'Nb7 O18.25 Tl0.96' _[local]_cod_chemical_formula_sum_orig 'Nb7 O18.25 Tl.96' _publ_section_title 'A new GTB-type thallium niobate' loop_ _publ_author_name 'Bhide, V' 'Gasperin, M' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 35 _journal_year 1979 _journal_page_first 1318 _journal_page_last 1321 _cell_length_a 27.50(2) _cell_length_b 27.50(2) _cell_length_c 3.94(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2979.6 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P 4/m b m' _symmetry_Int_Tables_number 127 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,z' '-y,x,z' 'y,-x,z' '1/2+y,1/2+x,z' '1/2-y,1/2-x,z' '-x,-y,-z' 'x,y,-z' '1/2-x,1/2+y,-z' '1/2+x,1/2-y,-z' 'y,-x,-z' '-y,x,-z' '1/2-y,1/2-x,-z' '1/2+y,1/2+x,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Nb0 0.000 O0 0.000 Tl0 0.000 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 Nb1 Nb0 2 d 0.5 0. 0. 1. 0 d Nb2 Nb0 4 g 0.1986(1) 0.6986(1) 0. 1. 0 d Nb3 Nb0 8 i 0.2328(1) 0.9379(1) 0. 1. 0 d Nb4 Nb0 8 i 0.3678(1) 0.9642(1) 0. 1. 0 d Nb5 Nb0 8 i 0.0664(1) 0.7212(1) 0. 1. 0 d Nb6 Nb0 8 i 0.1583(1) 0.8260(1) 0. 1. 0 d Nb7 Nb0 8 i 0.0382(1) 0.8390(1) 0. 1. 0 d Nb8 Nb0 8 i 0.0864(1) 0.9484(1) 0. 1. 0 d Nb9 Nb0 2 b 0. 0. 0. 0.6 0 d Nb10 Nb0 4 h 0.3840(12) 0.8842(12) 0.5 0.2 0 d O1 O0 2 c 0. 0.5 0.5 1. 0 d O2 O0 4 h 0.1976(32) 0.6976(32) 0.5 1. 0 d O3 O0 8 j 0.2280(8) 0.9377(8) 0.5 1. 0 d O4 O0 8 j 0.3653(8) 0.9601(8) 0.5 1. 0 d O5 O0 8 j 0.0652(11) 0.7215(11) 0.5 1. 0 d O6 O0 8 j 0.1575(9) 0.8273(9) 0.5 1. 0 d O7 O0 8 j 0.0381(6) 0.8397(6) 0.5 1. 0 d O8 O0 8 j 0.0791(6) 0.9500(6) 0.5 1. 0 d O9 O0 4 g 0.3992(9) 0.8992(9) 0. 1. 0 d O10 O0 8 i 0.2082(6) 0.8718(6) 0. 1. 0 d O11 O0 8 i 0.2997(5) 0.9302(6) 0. 1. 0 d O12 O0 8 i 0.1954(6) 0.7684(6) 0. 1. 0 d O13 O0 8 i 0.1044(5) 0.8780(5) 0. 1. 0 d O14 O0 8 i 0.0208(5) 0.9144(5) 0. 1. 0 d O15 O0 8 i 0.1562(5) 0.9621(5) 0. 1. 0 d O16 O0 8 i 0.0944(5) 0.7904(5) 0. 1. 0 d O17 O0 8 i 0.0107(5) 0.7684(5) 0. 1. 0 d O18 O0 8 i 0.1271(6) 0.6932(6) 0. 1. 0 d O19 O0 8 i 0.0277(6) 0.6652(6) 0. 1. 0 d O20 O0 8 i 0.4283(6) 0.9996(6) 0. 1. 0 d Tl1 Tl0 4 h 0.1084(4) 0.6084(4) 0.5 0.28 0 d Tl2 Tl0 8 j 0.0776(2) 0.5925(2) 0.5 0.36 0 d Tl3 Tl0 8 j 0.3426(3) 0.8556(4) 0.5 0.24 0 d Tl4 Tl0 8 j 0.3268(8) 0.8632(14) 0.5 0.06 0 d Tl5 Tl0 8 j 0.2608(15) 0.8030(21) 0.5 0.02 0 d Tl6 Tl0 8 j 0.2697(3) 0.7822(4) 0.5 0.14 0 d _refine_ls_R_factor_all 0.06 _cod_database_code 1001037 _journal_paper_doi 10.1107/S056774087900635X