#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001564.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_1001564 _chemical_name_systematic 'Potassium tecto-phosphatovanadate(III) *' _chemical_formula_structural 'K (P7 V4 O24)' _chemical_formula_sum 'K O24 P7 V4' _publ_section_title ; A vanadium(III) phosphate with V~2~O~10~ octahedral units: KV~4~P~7~O~24~ ; loop_ _publ_author_name 'Benhamada, L' 'Grandin, A' 'Borel, M M' 'Leclaire, A' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 104 _journal_year 1993 _journal_page_first 193 _journal_page_last 201 _cell_length_a 10.0846(7) _cell_length_b 10.2309(6) _cell_length_c 10.8283(9) _cell_angle_alpha 112.757(5) _cell_angle_beta 109.226(7) _cell_angle_gamma 104.675(5) _cell_volume 874.9 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number V3+ 3.000 P5+ 5.000 K1+ 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 V1 V3+ 2 i 0.75498(2) 0.14970(2) 0.25561(2) 1. 0 d V2 V3+ 2 i 0.37412(2) 0.22301(2) 0.88604(2) 1. 0 d V3 V3+ 2 i 0.07363(2) 0.68772(2) 0.07401(2) 1. 0 d V4 V3+ 2 i 0.42673(3) 0.58143(2) 0.41113(2) 1. 0 d P1 P5+ 2 i 0.38321(4) 0.93742(4) 0.11691(4) 1. 0 d P2 P5+ 2 i 0.50103(4) 0.27387(4) 0.24211(4) 1. 0 d P3 P5+ 2 i 0.24365(4) 0.81280(4) 0.43424(4) 1. 0 d P4 P5+ 2 i 0.30263(4) 0.51073(4) 0.05170(4) 1. 0 d P5 P5+ 2 i 0.99840(4) 0.00662(4) 0.22450(4) 1. 0 d P6 P5+ 2 i 0.06493(4) 0.32096(4) 0.26257(4) 1. 0 d P7 P5+ 2 i 0.27241(4) 0.13098(4) 0.52037(4) 1. 0 d K1 K1+ 2 i 0.86440(6) 0.57356(6) 0.32447(6) 1. 0 d O1 O2- 2 i 0.9650(1) 0.3223(1) 0.3413(1) 1. 0 d O2 O2- 2 i 0.5537(1) -0.0451(1) 0.1739(1) 1. 0 d O3 O2- 2 i 0.6906(1) 0.1085(1) 0.0473(1) 1. 0 d O4 O2- 2 i 0.6707(1) 0.3016(1) 0.2972(1) 1. 0 d O5 O2- 2 i 0.8275(1) 0.1810(1) 0.4606(1) 1. 0 d O6 O2- 2 i 0.8330(1) -0.0211(1) 0.1979(1) 1. 0 d O7 O2- 2 i 0.2677(1) 0.3530(1) -0.0790(1) 1. 0 d O8 O2- 2 i 0.4323(2) 0.2682(1) 0.0949(1) 1. 0 d O9 O2- 2 i 0.5868(1) 0.3615(1) -0.0465(1) 1. 0 d O10 O2- 2 i 0.2770(1) 0.1781(1) 0.6701(1) 1. 0 d O11 O2- 2 i 0.1106(1) 0.7126(1) 0.2713(1) 1. 0 d O12 O2- 2 i 0.2904(1) 0.8387(1) 0.1580(1) 1. 0 d O13 O2- 2 i 0.0022(2) 0.6650(1) 0.8746(1) 1. 0 d O14 O2- 2 i 0.8620(1) 0.4885(1) -0.0102(1) 1. 0 d O15 O2- 2 i 0.0154(1) 0.8714(1) 0.1277(1) 1. 0 d O16 O2- 2 i 0.2299(1) 0.4409(1) 0.3745(1) 1. 0 d O17 O2- 2 i 0.4898(1) 0.3945(1) 0.3726(1) 1. 0 d O18 O2- 2 i 0.3749(1) 0.7671(1) 0.4623(1) 1. 0 d O19 O2- 2 i 0.6400(1) 0.7391(1) 0.4934(1) 1. 0 d O20 O2- 2 i 0.3682(2) 0.5274(1) 0.2067(1) 1. 0 d O21 O2- 2 i 0.4020(1) 0.1099(1) 0.2180(1) 1. 0 d O22 O2- 2 i 0.3177(1) 0.9912(1) 0.4671(1) 1. 0 d O23 O2- 2 i 0.0668(1) 0.1482(1) 0.2040(1) 1. 0 d O24 O2- 2 i 0.0922(1) 0.0635(1) 0.4002(1) 1. 0 d _refine_ls_R_factor_all 0.023