#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001713.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_1001713 _chemical_name_systematic 'Lithium tecto-molybdo(V)diphosphate(V)' _chemical_formula_structural 'Li (Mo P2 O8)' _chemical_formula_sum 'Li Mo O8 P2' _publ_section_title ; A molybdenum V diphosphate involving Li O4 tetrahedra: Li Mo O P2 O7 ; loop_ _publ_author_name 'Ledain, S' 'Borel, M M' 'Leclaire, A' 'Provost, J' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 120 _journal_year 1995 _journal_page_first 260 _journal_page_last 267 _cell_length_a 16.04599(400) _cell_length_b 11.951(2) _cell_length_c 9.937(2) _cell_angle_alpha 90 _cell_angle_beta 104.62(2) _cell_angle_gamma 90 _cell_volume 1843.9 _cell_formula_units_Z 12 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Mo5+ 5.000 P5+ 5.000 Li1+ 1.000 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 Mo1 Mo5+ 4 e 0.23712(7) 0.19528(9) 0.1878(1) 1. 0 d Mo2 Mo5+ 4 e 0.57656(8) 0.21664(8) 0.1992(1) 1. 0 d Mo3 Mo5+ 4 e 0.90907(7) 0.2023(1) 0.1932(1) 1. 0 d P1 P5+ 4 e 0.1195(2) 0.2968(3) 0.3854(3) 1. 0 d P2 P5+ 4 e 0.1595(2) 0.4500(3) 0.1895(4) 1. 0 d P3 P5+ 4 e 0.4787(2) 0.4582(3) 0.1817(4) 1. 0 d P4 P5+ 4 e 0.4419(2) 0.3008(3) 0.3816(4) 1. 0 d P5 P5+ 4 e 0.3387(2) 0.0415(3) 0.7148(4) 1. 0 d P6 P5+ 4 e 0.3767(2) 0.1741(3) 0.9715(4) 1. 0 d Li1 Li1+ 4 e 0.022(2) 0.436(2) 0.902(3) 1. 0 d Li2 Li1+ 4 e 0.212(2) 0.064(2) 0.439(3) 1. 0 d Li3 Li1+ 4 e 0.355(2) 0.443(2) 0.903(3) 1. 0 d O1 O2- 4 e 0.1542(7) 0.135(1) 0.079(1) 1. 0 d O2 O2- 4 e 0.3140(7) 0.191(1) 0.061(1) 1. 0 d O3 O2- 4 e 0.2846(6) 0.0538(9) 0.295(1) 1. 0 d O4 O2- 4 e 0.1870(6) 0.2146(8) 0.355(1) 1. 0 d O5 O2- 4 e 0.2051(7) 0.3546(9) 0.135(1) 1. 0 d O6 O2- 4 e 0.3494(6) 0.2736(9) 0.324(1) 1. 0 d O7 O2- 4 e 0.6643(8) 0.272(1) 0.302(1) 1. 0 d O8 O2- 4 e 0.6309(5) 0.1934(8) 0.0412(9) 1. 0 d O9 O2- 4 e 0.5002(5) 0.2141(8) 0.333(1) 1. 0 d O10 O2- 4 e 0.5954(7) 0.051(1) 0.268(1) 1. 0 d O11 O2- 4 e 0.5200(6) 0.3601(8) 0.124(1) 1. 0 d O12 O2- 4 e 0.4652(6) 0.1427(9) 0.054(1) 1. 0 d O13 O2- 4 e 0.8159(7) 0.1470(9) 0.110(1) 1. 0 d O14 O2- 4 e 0.9692(6) 0.1905(9) 0.038(1) 1. 0 d O15 O2- 4 e 0.9523(6) 0.0529(8) 0.283(1) 1. 0 d O16 O2- 4 e 0.8735(6) 0.2235(8) 0.377(1) 1. 0 d O17 O2- 4 e 0.8793(6) 0.3633(9) 0.149(1) 1. 0 d O18 O2- 4 e 0.0307(6) 0.2707(9) 0.301(1) 1. 0 d O19 O2- 4 e 0.1486(6) 0.4164(8) 0.340(1) 1. 0 d O20 O2- 4 e 0.0707(6) 0.4723(8) 0.097(1) 1. 0 d O21 O2- 4 e 0.4651(6) 0.4197(9) 0.329(1) 1. 0 d O22 O2- 4 e 0.3981(8) 0.490(1) 0.085(1) 1. 0 d O23 O2- 4 e 0.3373(7) 0.0736(9) 0.870(1) 1. 0 d O24 O2- 4 e 0.2504(7) 0.0120(9) 0.634(1) 1. 0 d _refine_ls_R_factor_all 0.034