#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008238.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_1008238 _chemical_name_systematic 'Lithium octaoxotritantalate - H' _chemical_formula_structural 'Li Ta3 O8' _chemical_formula_sum 'Li O8 Ta3' _publ_section_title ; Neutron Diffraction Structure Determination ot the High-temperature Form of Lithium Tritanatalte, H-Li Ta~3~ O~8~ ; loop_ _publ_author_name 'Hodeau, J L' 'Marezio, M' 'Santoro, A' 'Roth, R S' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 51 _journal_year 1984 _journal_page_first 275 _journal_page_last 292 _cell_length_a 16.718(2) _cell_length_b 7.696(1) _cell_length_c 8.931(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1149.1 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P m m n Z' _symmetry_Int_Tables_number 59 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,y,z' 'x,1/2-y,z' '1/2-x,1/2-y,z' '-x,-y,-z' '1/2+x,-y,-z' '-x,1/2+y,-z' '1/2+x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ta5+ 5.000 O2- -2.000 Li1+ 1.000 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 Ta1 Ta5+ 4 e 0.25 0.0012(3) 0.6878(2) 1. 0 d Ta2 Ta5+ 8 g 0.13256(7) -0.0011(2) 0.3930(2) 1. 0 d Ta3 Ta5+ 8 g 0.06024(7) -0.0004(2) 0.8114(2) 1. 0 d Ta4 Ta5+ 4 e 0.25 0.0025(4) 0.0539(2) 1. 0 d O1 O2- 4 e 0.25 -0.0249(3) 0.4530(3) 1. 0 d O2 O2- 8 g 0.13163(8) 0.0013(2) 0.6202(2) 1. 0 d O3 O2- 8 g 0.17483(9) 0.0259(2) 0.8779(2) 1. 0 d O4 O2- 2 a 0.25 0.25 0.6716(6) 1. 0 d O5 O2- 2 b 0.25 0.75 0.7041(6) 1. 0 d O6 O2- 8 g 0.16236(10) -0.0404(2) 0.1883(2) 1. 0 d O7 O2- 8 g 0.02035(9) 0.0393(2) 0.3404(2) 1. 0 d O8 O2- 4 f 0.1416(2) 0.25 0.3959(4) 1. 0 d O9 O2- 4 f 0.1048(2) 0.75 0.4151(4) 1. 0 d O10 O2- 4 c 0. 0. 0. 1. 0 d O11 O2- 4 f 0.0417(2) 0.25 0.8038(4) 1. 0 d O12 O2- 4 f 0.0731(1) 0.75 0.8425(4) 1. 0 d O13 O2- 2 a 0.25 0.25 0.0932(6) 1. 0 d O14 O2- 2 b 0.25 0.75 0.0161(7) 1. 0 d Li1 Li1+ 4 f 0.9163(12) 0.25 0.9083(21) 1. 0 d Li2 Li1+ 4 f -0.0063(10) 0.25 0.462(3) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ta1 0.0054(8) 0. 0. 0.0061(9) -0.0005(9) -0.0003(10) Ta2 0.0057(5) 0.0015(5) -0.0002(5) 0.0071(6) -0.0001(6) 0.0010(7) Ta3 0.0041(5) 0.0005(5) 0.0004(5) 0.0038(6) 0.0003(8) 0.0028(7) Ta4 0.0055(8) 0. 0. 0.0451(4) 0.0048(14) 0.0004(10) O1 0.0039(9) 0. 0. 0.0079(11) 0.0008(10) 0.0007(12) O2 0.0052(6) -0.0007(6) 0.0011(7) 0.0098(7) -0.0005(8) 0.0003(8) O3 0.0046(6) 0.0001(5) 0.0002(7) 0.0077(8) -0.0007(8) 0.0025(9) O4 0.0104(16) 0. 0. 0.0018(14) 0. 0.0071(24) O5 0.0101(16) 0. 0. 0.0011(14) 0. 0.0080(25) O6 0.0091(8) -0.0004(6) 0.0036(7) 0.0156(9) 0.0018(8) 0.0051(10) O7 0.0043(7) 0.0007(6) -0.0035(7) 0.0087(7) -0.0012(7) 0.0076(10) O8 0.0170(12) 0. -0.0083(14) 0.0031(10) 0. 0.0157(18) O9 0.0109 0.0092(18) 0. 11. -0.0029(12) 0.0014(10) O10 0.0169(11) -0.0021(10) 0.0087(10) 0.0106(10) -0.0031(13) 0.0039(13) O11 0.0153(13) 0. 0.0002(12) 0.0015(10) 0. 0.0109(17) O12 0.0093(11) 0. 0.0026(12) 0.0010(9) 0. 0.0264(22) O13 0.0167(18) 0. 0. 0.0098(16) 0. 0.0123(27) O14 0.0266(21) 0. 0. 0.0132(19) 0. 0.0159(30) Li1 0.117(12) 0. 0.040(11) 0.032(6) 0. 0.065(13) Li2 0.076(9) 0. 0.052(11) 0.038(6) 0. 0.114(20) _refine_ls_R_factor_all 0.035