#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001529.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_1001529 loop_ _publ_author_name 'Benabbas, A' 'Borel, M M' 'Grandin, A' 'Leclaire, A' 'Raveau, B' _publ_section_title ; Redetermination of the structure of PNb~9~O~25~ ; _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 849 _journal_page_last 850 _journal_volume 47 _journal_year 1991 _chemical_formula_structural 'P Nb9 O25' _chemical_formula_sum 'Nb9 O25 P' _chemical_name_systematic 'Phosphorus nonaniobium oxide' _space_group_IT_number 87 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 87 _symmetry_space_group_name_Hall '-I 4' _symmetry_space_group_name_H-M 'I 4/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.639(2) _cell_length_b 15.639(2) _cell_length_c 3.8317(4) _cell_volume 937.2 _refine_ls_R_factor_all 0.033 _cod_database_code 1001529 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -y,x,z y,-x,z -x,-y,-z x,y,-z y,-x,-z -y,x,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-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 Nb1 Nb5+ 4 e 0. 0. 0.043(1) 0.5 0 d Nb2 Nb5+ 8 h 0.1086(1) 0.2178(1) 0. 1. 0 d Nb3 Nb5+ 8 h 0.3291(1) 0.1158(1) 0. 1. 0 d P1 P5+ 4 d 0.5 0. 0.25 0.5 0 d O1 O2- 8 h 0.0461(9) 0.115(1) 0. 1. 0 d O2 O2- 8 h 0.2204(9) 0.1733(9) 0. 1. 0 d O3 O2- 8 h 0.1557(8) 0.3553(8) 0. 1. 0 d O4 O2- 8 h 0.2852(8) 0.0112(8) 0. 1. 0 d O5 O2- 8 h 0.4491(8) 0.0685(8) 0. 1. 0 d O6 O2- 8 h 0.3872(8) 0.2469(8) 0. 1. 0 d O7 O2- 2 b 0. 0. 0.5 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 5.000 P5+ 5.000 O2- -2.000