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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001252.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_1001252
loop_
_publ_author_name
'Domenges, B'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
K~1.4~ P₄ W₁₄ O₅₀: An Odd-m Member (m=7) of the Monophosphate
Tungsten Bronze Series Kₓ P₄ O₈ (W O₃)₂ₘ
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              173
_journal_page_last               179
_journal_paper_doi               10.1016/0022-4596(83)90185-8
_journal_volume                  50
_journal_year                    1983
_chemical_formula_structural     'K1.4 P4 W14 O50'
_chemical_formula_sum            'K1.4 O50 P4 W14'
_chemical_name_systematic
;
Potassium phosphorus tungsten oxide (1.4/4/14/50)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.660(2)
_cell_length_b                   5.3483(3)
_cell_length_c                   27.06(5)
_cell_volume                     956.3
_refine_ls_R_factor_all          0.036
_cod_database_code               1001252
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,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
K1 K1+ 4 i 0.363(1) 0. 0.2498(3) 0.35(2) 0 d
P1 P4+ 4 i 0.1970(4) 0.5 0.2928(1) 1. 0 d
W1 W6+ 2 a 0. 0. 0. 1. 0 d
W2 W6+ 4 i 0.70062(7) 0.5 0.05464(2) 1. 0 d
W3 W6+ 4 i 0.40226(7) 0. 0.11184(2) 1. 0 d
W4 W6+ 4 i 0.09390(7) 0.5 0.16777(2) 1. 0 d
O1 O2- 2 d 0.5 0.5 0. 1. 0 d
O2 O2- 8 j 0.846(1) 0.249(2) 0.0278(3) 1. 0 d
O3 O2- 4 i 0.197(2) 0. 0.0602(4) 1. 0 d
O4 O2- 8 j 0.546(1) 0.253(1) 0.0885(3) 1. 0 d
O5 O2- 4 i 0.906(1) 0.5 0.1137(4) 1. 0 d
O6 O2- 8 j 0.250(1) 0.253(2) 0.1488(3) 1. 0 d
O7 O2- 4 i 0.592(2) 0. 0.1767(4) 1. 0 d
O8 O2- 8 j 0.920(1) 0.238(2) 0.1977(3) 1. 0 d
O9 O2- 4 i 0.237(1) 0.5 0.2383(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P4+ 4.000
W6+ 5.900
O2- -2.000
