#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000270.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_1000270 loop_ _publ_author_name 'Benchrifa, R' 'de Pape, R' _publ_section_title ; Isotypism of the triclinic Tl~8~Mo~10~O~34~ and (NH~4~)~8~Mo~10~O~34~ molybdates ; _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 728 _journal_page_last 728 _journal_volume 46 _journal_year 1990 _chemical_formula_structural 'Tl8 Mo10 O34' _chemical_formula_sum 'Mo10 O34 Tl8' _chemical_name_systematic 'Octathallium 34-oxo-decamolybdate' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.68(5) _cell_angle_beta 118.76(5) _cell_angle_gamma 99.81(5) _cell_formula_units_Z 1 _cell_length_a 7.703(5) _cell_length_b 10.703(7) _cell_length_c 12.216(7) _cell_volume 842.5 _cod_database_code 1000270 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 Mo1 Mo6+ 2 i 0.1064(3) 0.2390(2) 0.1731(2) 1. 0 d Mo2 Mo6+ 2 i 0.4802(3) 0.5753(2) 0.2750(2) 1. 0 d Mo3 Mo6+ 2 i 0.2380(3) 0.4773(2) 0.4244(2) 1. 0 d Mo4 Mo6+ 2 i 0.6521(3) 0.8184(2) 0.5259(2) 1. 0 d Mo5 Mo6+ 2 i -0.2237(3) -0.0651(2) 0.1731(2) 1. 0 d O1 O2- 2 i 0.119(2) 0.297(1) 0.367(2) 1. 0 d O2 O2- 2 i -0.058(3) 0.070(1) 0.150(2) 1. 0 d O3 O2- 2 i 0.357(3) 0.177(1) 0.327(2) 1. 0 d O4 O2- 2 i 0.305(2) 0.416(1) 0.276(2) 1. 0 d O5 O2- 2 i 0.185(3) 0.213(2) 0.072(2) 1. 0 d O6 O2- 2 i -0.095(3) 0.307(2) 0.103(2) 1. 0 d O7 O2- 2 i 0.484(2) 0.609(1) 0.459(2) 1. 0 d O8 O2- 2 i 0.549(3) 0.506(1) 0.167(2) 1. 0 d O9 O2- 2 i 0.284(3) 0.631(2) 0.183(2) 1. 0 d O10 O2- 2 i 0.273(2) 0.516(1) 0.577(2) 1. 0 d O11 O2- 2 i 0.680(2) 0.728(1) 0.375(2) 1. 0 d O12 O2- 2 i 0.046(3) 0.543(2) 0.330(2) 1. 0 d O13 O2- 2 i 0.862(2) 0.952(1) 0.578(2) 1. 0 d O14 O2- 2 i 0.434(3) 0.863(2) 0.427(2) 1. 0 d O15 O2- 2 i -0.099(3) -0.187(2) 0.221(2) 1. 0 d O16 O2- 2 i -0.299(3) -0.002(2) 0.279(2) 1. 0 d O17 O2- 2 i -0.455(3) -0.135(2) 0.027(2) 1. 0 d Tl1 Tl1+ 2 i 0.3549(2) 0.7320(1) 0.7801(1) 1. 0 d Tl2 Tl1+ 2 i 0.2896(2) 0.9071(1) 0.1832(1) 1. 0 d Tl3 Tl1+ 2 i 0.0986(2) 0.8151(1) 0.4752(1) 1. 0 d Tl4 Tl1+ 2 i 0.1653(1) 0.4281(1) 0.9163(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Mo6+ 6.000 O2- -2.000 Tl1+ 1.000