#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001441.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_1001441 _chemical_name_systematic 'Tripotassium hexaniobium tetraphosphate' _chemical_formula_structural 'K3 Nb6 (P4 O26)' _chemical_formula_sum 'K3 Nb6 O26 P4' _publ_section_title ; A novel niobium phosphate bronze with a tunnel structure, K~3~Nb~6~P~4~O~26~, member n=infinity of the series (K~3~Nb~6~P~4~O~26~)n . KNb~2~PO~8~ ; loop_ _publ_author_name 'Benabbas, A' 'Borel, M M' 'Grandin, A' 'Leclaire, A' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 84 _journal_year 1990 _journal_page_first 365 _journal_page_last 374 _cell_length_a 14.7484(9) _cell_length_b 31.582(2) _cell_length_c 9.3859(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4371.8 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 4.830 K1+ 1.000 P5+ 5.000 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 Nb1 Nb5+ 8 d 0.0996(1) 0.69040(7) 0.3636(2) 1. 0 d Nb2 Nb5+ 8 d 0.0896(1) 0.56795(6) 0.3625(2) 1. 0 d Nb3 Nb5+ 8 d 0.0996(1) 0.44548(5) 0.3684(2) 1. 0 d Nb4 Nb5+ 8 d 0.2049(1) 0.69011(7) 0.0066(2) 1. 0 d Nb5 Nb5+ 8 d 0.2904(1) 0.69061(7) 0.6324(2) 1. 0 d Nb6 Nb5+ 8 d 0.5079(1) 0.44003(6) 0.5014(3) 1. 0 d K1 K1+ 4 c 0.3676(7) 0.75 0.248(1) 1. 0 d K2 K1+ 4 c 0.4636(9) 0.25 0.250(1) 1. 0 d K3 K1+ 8 d 0.0963(6) 0.6240(2) 0.7248(7) 1. 0 d K4 K1+ 8 d 0.3348(5) 0.5032(2) 0.2525(7) 1. 0 d P1 P5+ 8 d 0.4868(4) 0.6714(2) 0.4470(6) 1. 0 d P2 P5+ 8 d 0.0853(4) 0.3320(2) 0.4201(5) 1. 0 d P3 P5+ 8 d 0.2190(4) 0.4200(2) 0.0779(6) 1. 0 d P4 P5+ 8 d 0.2076(4) 0.5792(2) 0.0567(5) 1. 0 d O1 O2- 4 c 0.069(1) 0.75 0.354(2) 1. 0 d O2 O2- 8 d -0.003(1) 0.6789(5) 0.213(2) 1. 0 d O3 O2- 8 d 0.0057(9) 0.6869(5) 0.528(1) 1. 0 d O4 O2- 8 d 0.1924(9) 0.6973(5) 0.497(2) 1. 0 d O5 O2- 8 d 0.183(1) 0.6946(5) 0.209(2) 1. 0 d O6 O2- 8 d 0.098(1) 0.6253(5) 0.385(1) 1. 0 d O7 O2- 8 d 0.010(1) 0.5641(4) 0.208(2) 1. 0 d O8 O2- 8 d -0.001(1) 0.5520(4) 0.499(2) 1. 0 d O9 O2- 8 d 0.1901(9) 0.5647(4) 0.526(1) 1. 0 d O10 O2- 8 d 0.1956(9) 0.5697(5) 0.217(1) 1. 0 d O11 O2- 8 d 0.114(1) 0.5020(5) 0.351(2) 1. 0 d O12 O2- 8 d 0.0241(9) 0.4355(4) 0.203(1) 1. 0 d O13 O2- 8 d 0.200(1) 0.4423(5) 0.517(2) 1. 0 d O14 O2- 8 d 0.2107(9) 0.4354(4) 0.229(1) 1. 0 d O15 O2- 8 d 0.088(1) 0.3798(4) 0.417(1) 1. 0 d O16 O2- 4 c 0.213(2) 0.75 -0.008(3) 1. 0 d O17 O2- 8 d 0.0692(8) 0.6925(6) -0.029(1) 1. 0 d O18 O2- 8 d 0.3388(8) 0.6873(5) 0.023(1) 1. 0 d O19 O2- 8 d 0.218(1) 0.6821(4) -0.206(1) 1. 0 d O20 O2- 8 d 0.209(1) 0.6259(5) 0.022(2) 1. 0 d O21 O2- 4 c 0.299(1) 0.75 0.647(2) 1. 0 d O22 O2- 8 d 0.397(1) 0.6854(6) 0.766(2) 1. 0 d O23 O2- 8 d 0.3998(9) 0.6947(4) 0.488(1) 1. 0 d O24 O2- 8 d 0.285(1) 0.6272(6) 0.575(2) 1. 0 d O25 O2- 4 a 0.5 0.5 0.5 1. 0 d O26 O2- 8 d 0.371(1) 0.4409(5) 0.476(2) 1. 0 d O27 O2- 8 d 0.6473(9) 0.4396(4) 0.520(2) 1. 0 d O28 O2- 8 d 0.514(1) 0.3755(5) 0.509(2) 1. 0 d _refine_ls_R_factor_all 0.044