#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001507.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_1001507 _chemical_name_systematic 'Potassium niobium aluminium phosphate *' _chemical_formula_structural 'K5 Nb7.2 Al0.8 (P5 O34)' _chemical_formula_sum 'Al0.8 K5 Nb7.2 O34 P5' _[local]_cod_chemical_formula_sum_orig 'Al.8 K5 Nb7.2 O34 P5' _publ_section_title ; Insertion of potassium in the $-alpha-K~4~Nb~8~P~5~O~34~ structure: the niobium phosphates $-alpha-K~5~Nb~8-x~M~x~P~5~O~34~ ; loop_ _publ_author_name 'Leclaire, A' 'Guerioune, M' 'Borel, M M' 'Grandin, A' 'Raveau, B' _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_coden_ASTM EJSCE5 _journal_volume 29 _journal_year 1992 _journal_page_first 473 _journal_page_last 483 _cell_length_a 13.747(2) _cell_length_b 6.446(1) _cell_length_c 20.588(3) _cell_angle_alpha 90 _cell_angle_beta 124.94(1) _cell_angle_gamma 90 _cell_volume 1495.5 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 2/c 1' _symmetry_Int_Tables_number 13 _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' loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 4.944 Al3+ 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 Nb1 Nb5+ 4 g 0.1999(2) -0.0253(5) 0.0676(2) 0.378 0 d Al1 Al3+ 4 g 0.1999(2) -0.0253(5) 0.0676(2) 0.042 0 d Nb2 Nb5+ 4 g 0.1513(2) -0.0167(4) 0.0541(1) 0.522 0 d Al2 Al3+ 4 g 0.1513(2) -0.0167(4) 0.0541(1) 0.058 0 d Nb3 Nb5+ 4 g 0.24595(9) .0000(2) 0.26820(6) 0.9 0 d Al3 Al3+ 4 g 0.24595(9) .0000(2) 0.26820(6) 0.1 0 d Nb4 Nb5+ 4 g 0.5459(1) 0.7821(2) 0.35557(7) 0.9 0 d Al4 Al3+ 4 g 0.5459(1) 0.7821(2) 0.35557(7) 0.1 0 d Nb5 Nb5+ 4 g 0.7521(1) 0.7755(2) 0.56867(6) 0.9 0 d Al5 Al3+ 4 g 0.7521(1) 0.7755(2) 0.56867(6) 0.1 0 d P1 P5+ 2 e 0. 0.1551(9) 0.25 1. 0 d P2 P5+ 4 g 0.2195(3) 0.4955(7) 0.0519(2) 1. 0 d P3 P5+ 4 g 0.3068(3) 0.4999(7) 0.3196(2) 1. 0 d K1 K1+ 2 f 0.5 0.2818(9) 0.25 1. 0 d K2 K1+ 4 g 0.4279(4) 0.7403(8) 0.5221(3) 1. 0 d K3 K1+ 4 g 0.0046(9) 0.659(2) 0.1357(6) 0.62 0 d K4 K1+ 4 g 0.041(1) 0.523(4) 0.1297(6) 0.38 0 d O1 O2- 2 a 0. 0. 0. 1. 0 d O2 O2- 4 g 0.1939(9) -0.017(2) 0.1638(6) 1. 0 d O3 O2- 4 g 0.3494(9) -0.017(3) 0.1229(6) 1. 0 d O4 O2- 4 g 0.1748(8) -0.051(2) -0.0330(5) 1. 0 d O5 O2- 4 g 0.1712(8) 0.285(2) 0.0569(5) 1. 0 d O6 O2- 4 g 0.1484(8) 0.668(2) 0.0601(5) 1. 0 d O7 O2- 4 g 0.4098(7) -0.032(2) 0.3195(5) 1. 0 d O8 O2- 4 g 0.2774(7) 0.036(2) 0.3796(5) 1. 0 d O9 O2- 4 g 0.0730(8) 0.018(2) 0.2324(5) 1. 0 d O10 O2- 4 g 0.2492(8) 0.313(2) 0.2642(5) 1. 0 d O11 O2- 4 g 0.2274(7) 0.689(2) 0.2750(5) 1. 0 d O12 O2- 4 g 0.6032(8) 0.783(2) 0.4713(5) 1. 0 d O13 O2- 4 g 0.4315(8) 0.532(2) 0.3413(5) 1. 0 d O14 O2- 4 g 0.6471(7) 0.513(2) 0.3828(5) 1. 0 d O15 O2- 2 f 0.5 0.734(3) 0.25 1. 0 d O16 O2- 4 g 0.6839(8) 0.537(2) 0.6038(5) 1. 0 d O17 O2- 4 g 0.8007(8) 0.513(2) 0.5300(5) 1. 0 d O18 O2- 4 g 0.9166(7) 0.707(2) 0.6761(5) 1. 0 d _refine_ls_R_factor_all 0.048 _cod_database_code 1001507