#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008009.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_1008009 loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Tordjman, I' 'Guitel, J C' _publ_section_title ; Structures cristallines des polyphosphates de cadmium-lithium et de mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~ ; _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 2953 _journal_page_last 2956 _journal_paper_doi 10.1107/S0567740876009357 _journal_volume 32 _journal_year 1976 _chemical_formula_structural 'CD LI2 (P O3)4' _chemical_formula_sum 'Cd Li2 O12 P4' _chemical_name_systematic 'DILITHIUM CADMIUM CATENA-PHOSPHATE' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2c 2n' _symmetry_space_group_name_H-M 'P n a m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.495(3) _cell_length_b 10.15(1) _cell_length_c 9.375(3) _cell_volume 903.5 _refine_ls_R_factor_all 0.07 _cod_database_code 1008009 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,-y,1/2+z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2+y,1/2+z x,y,1/2-z 1/2+x,1/2-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 Cd1 Cd2+ 4 c 0.5136(6) 0.3058 0.25 1. 0 d P1 P5+ 4 c 0.226(2) 0.487(1) 0.25 1. 0 d P2 P5+ 8 d 0.294(1) 0.110(1) 0.468(1) 1. 0 d P3 P5+ 4 c 0.304(2) 0.898(1) 0.25 1. 0 d O1 O2- 4 c 0.143(6) 0.354(4) 0.25 1. 0 d O2 O2- 4 c 0.391(5) 0.494(4) 0.25 1. 0 d O3 O2- 8 d 0.166(3) 0.576(2) 0.375(2) 1. 0 d O4 O2- 8 d 0.850(3) 0.506(3) 0.382(2) 1. 0 d O5 O2- 8 d 0.146(3) 0.121(2) 0.449(2) 1. 0 d O6 O2- 8 d 0.385(3) 0.229(2) 0.439(2) 1. 0 d O7 O2- 4 c 0.155(5) 0.884(4) 0.25 1. 0 d O8 O2- 4 c 0.392(5) 0.778(5) 0.25 1. 0 d Li1 Li1+ 8 d 0.008(10) 0.836(4) 0.386(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2.000 P5+ 5.000 O2- -2.000 Li1+ 1.000