#------------------------------------------------------------------------------ #$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $ #$Revision: 91022 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007199.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_1007199 _chemical_name_systematic 'Barium cyclo-hexaphosphate octahydrate' _chemical_formula_structural 'Ba3 (P6 O18) (H2 O)8' _chemical_formula_sum 'Ba3 H16 O26 P6' _[local]_cod_chemical_formula_sum_orig 'H16 Ba3 O26 P6' _publ_section_title ; Crystal chemistry of cyclo-hexaphosphates. XIX. Structure of barium cyclo-hexaphosphate octahydrate ; loop_ _publ_author_name 'Rzaigui, M' 'Averbuch-Pouchot, M' 'Durif, A' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 48 _journal_year 1992 _journal_page_first 241 _journal_page_last 243 _cell_length_a 20.98(2) _cell_length_b 7.227(3) _cell_length_c 17.44(1) _cell_angle_alpha 90 _cell_angle_beta 119.56(3) _cell_angle_gamma 90 _cell_volume 2300.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 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 Ba1 Ba2+ 8 f 0.29249(2) 0.89119(5) 0.71863(2) 1. 0 d Ba2 Ba2+ 4 e 0. 0.26714(8) 0.75 1. 0 d P1 P5+ 8 f 0.12812(8) 0.8848(2) 0.7833(1) 1. 0 d P2 P5+ 8 f 0.46599(8) 0.8279(3) 0.3701(1) 1. 0 d P3 P5+ 8 f 0.37650(8) 0.1503(2) 0.5828(1) 1. 0 d O1 O2- 8 f 0.3733(3) 0.3394(7) 0.6286(3) 1. 0 d O2 O2- 8 f 0.3130(2) 0.2796(7) 0.7222(3) 1. 0 d O3 O2- 8 f 0.3743(3) 0.5911(7) 0.7222(3) 1. 0 d O4 O2- 8 f 0.4431(3) -0.0167(7) 0.8343(3) 1. 0 d O5 O2- 8 f 0.4351(3) 0.2565(9) 0.9222(3) 1. 0 d O6 O2- 8 f 0.4472(2) 0.8127(8) 0.0725(3) 1. 0 d O7 O2- 8 f 0.3873(3) 0.0068(7) 0.1425(3) 1. 0 d O8 O2- 8 f 0.3138(3) 0.1509(8) 0.4908(3) 1. 0 d O9 O2- 8 f 0.4513(2) 0.3101(7) 0.7903(3) 1. 0 d O10 O2- 8 f 0.1979(2) 0.5914(8) 0.6366(3) 1. 2 d O11 O2- 8 f 0.2206(3) 0.1019(9) 0.0265(4) 1. 2 d O12 O2- 8 f 0.1658(3) 0.8670(9) 0.1343(4) 1. 2 d O13 O2- 8 f 0.4432(4) 0.361(1) 0.0767(4) 1. 2 d _refine_ls_R_factor_all 0.041 _cod_database_code 1007199