#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/1/1008658.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_1008658 _chemical_name_systematic ; Dizinc dicaesium cyclo-hexaphosphate octahydrate ; _chemical_formula_structural 'Zn2 Cs2 (P6 O18) (H2 O)8' _chemical_formula_sum 'Cs2 H16 O26 P6 Zn2' _[local]_cod_chemical_formula_sum_orig 'H16 Cs2 O26 P6 Zn2' _publ_section_title ; Chemical preparation, structural investigation, and thermal behavior of a new cyclohexaphosphate: Zn~2~Cs~2~P~6~O~18~.8H~2~O ; loop_ _publ_author_name 'Abid, S' 'Rzaigui, M' 'Averbuch-Pouchot, M T' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 110 _journal_year 1994 _journal_page_first 180 _journal_page_last 184 _cell_length_a 11.896(9) _cell_length_b 12.663(7) _cell_length_c 8.079(8) _cell_angle_alpha 90 _cell_angle_beta 94.33(7) _cell_angle_gamma 90 _cell_volume 1213.5 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Zn2+ 2.000 P5+ 5.000 O2- -2.000 H1+ 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 Cs1 Cs1+ 2 a 0.29176(5) 0. 0.37857(6) 1. 0 d Cs2 Cs1+ 2 a 0.74770(5) 0.09353(5) 0.62544(7) 1. 0 d Zn1 Zn2+ 2 a 0.01246(5) 0.16499(5) 0.05182(8) 1. 0 d Zn2 Zn2+ 2 a 0.49842(5) 0.75590(5) 0.11232(8) 1. 0 d P1 P5+ 2 a 0.9716(1) 0.4174(1) 0.0149(2) 1. 0 d P2 P5+ 2 a 0.7690(1) 0.2867(1) -0.0129(2) 1. 0 d P3 P5+ 2 a 0.6141(1) 0.3121(1) 0.2476(2) 1. 0 d P4 P5+ 2 a 0.5249(1) 0.4999(1) 0.0775(2) 1. 0 d P5 P5+ 2 a 0.2717(1) 0.1283(1) 0.9374(2) 1. 0 d P6 P5+ 2 a 0.9193(1) 0.5604(1) 0.2839(2) 1. 0 d O1 O2- 2 a 0.8471(3) 0.3851(3) 0.9437(5) 1. 0 d O2 O2- 2 a 0.9505(4) 0.4507(3) 0.2004(5) 1. 0 d O3 O2- 2 a -0.0074(3) 0.0075(3) 0.0832(5) 1. 0 d O4 O2- 2 a 0.0453(3) 0.3223(3) 0.0251(6) 1. 0 d O5 O2- 2 a 0.7330(3) 0.3201(4) 0.1668(5) 1. 0 d O6 O2- 2 a 0.3283(3) 0.7902(4) 0.1372(5) 1. 0 d O7 O2- 2 a 0.1623(3) 0.6899(3) -0.0035(6) 1. 0 d O8 O2- 2 a 0.5718(4) 0.4328(3) 0.2370(5) 1. 0 d O9 O2- 2 a 0.3619(4) 0.7888(4) 0.5742(5) 1. 0 d O10 O2- 2 a 0.4643(3) 0.7429(3) 0.8565(5) 1. 0 d O11 O2- 2 a 0.6401(3) 0.5378(3) 0.0025(5) 1. 0 d O12 O2- 2 a 0.4659(3) 0.5935(4) 0.1406(6) 1. 0 d O13 O2- 2 a 0.5332(4) 0.9288(3) 0.0482(5) 1. 0 d O14 O2- 2 a 0.7880(3) 0.5747(4) 0.2280(5) 1. 0 d O15 O2- 2 a 0.3326(3) 0.2246(3) 0.8896(6) 1. 0 d O16 O2- 2 a 0.8099(3) 0.6363(3) 0.9337(5) 1. 0 d O17 O2- 2 a 0.9294(4) 0.5413(4) 0.4648(5) 1. 0 d O18 O2- 2 a -0.0157(4) 0.6471(3) 0.2117(5) 1. 0 d O19 O2- 2 a 0.2480(4) 0.5078(6) 0.7573(7) 1. 2 d O20 O2- 2 a 0.5255(4) 0.7967(5) 0.3562(5) 1. 2 d O21 O2- 2 a 0.0044(6) 0.1842(4) 0.3024(6) 1. 2 d O22 O2- 2 a 0.2654(5) 0.3768(5) 0.1716(8) 1. 2 d O23 O2- 2 a 0.2805(6) 0.2543(7) 0.4670(9) 1. 2 d O24 O2- 2 a 0.5415(9) 0.0470(8) 0.366(1) 1. 2 d O25 O2- 2 a 0.083(1) 0.809(1) 0.451(1) 1. 2 d O26 O2- 2 a 0.882(2) 0.852(2) 0.362(3) 1. 2 d H1 H1+ 2 a -1. -1. -1. 16. 0 dum _refine_ls_R_factor_all 0.035