#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001085.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_1001085 _chemical_name_systematic 'Thallium titanium niobium oxide' _chemical_formula_structural 'Tl Ti Nb O5' _chemical_formula_sum 'Nb O5 Ti Tl' _publ_section_title ; Nonstoichiometric oxides with a layer structure: The comnounds A~1-x~ (Ti~1-x~ M~1+x~) O~5~ ; loop_ _publ_author_name 'Rebbah, A' 'Desgardin, G' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 31 _journal_year 1980 _journal_page_first 321 _journal_page_last 328 _cell_length_a 6.456 _cell_length_b 3.806 _cell_length_c 18.844 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 463.0 _cell_formula_units_Z 4 _exptl_crystal_density_meas 6.11 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Tl1+ 1.000 Ti4+ 4.000 Nb5+ 5.000 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 Tl1 Tl1+ 4 c 0.773(1) 0.25 0.8024(2) 1. 0 d Ti1 Ti4+ 4 c 0.313(2) 0.25 0.0339(6) 0.8 0 d Nb1 Nb5+ 4 c 0.313(2) 0.25 0.0339(6) 0.2 0 d Ti2 Ti4+ 4 c 0.766(3) 0.25 0.1082(3) 0.2 0 d Nb2 Nb5+ 4 c 0.766(3) 0.25 0.1082(3) 0.8 0 d O1 O2- 4 c 0.059(7) 0.25 0.069(3) 1. 0 d O2 O2- 4 c 0.645(5) 0.25 0.00112 1. 0 d O3 O2- 4 c 0.469(6) 0.25 0.119(2) 1. 0 d O4 O2- 4 c 0.823(3) 0.25 0.204(1) 1. 0 d O5 O2- 4 c 0.230(5) 0.25 0.920(1) 1. 0 d _refine_ls_R_factor_all 0.063 _cod_database_code 1001085