#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001620.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_1001620
loop_
_publ_author_name
'Guesdon, A'
'Borel, M M'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A mixed-valent molybdenum monophosphate with a layer structure:
KMo₃P₂O₁₄
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              145
_journal_page_last               151
_journal_paper_doi               10.1006/jssc.1994.1084
_journal_volume                  109
_journal_year                    1994
_chemical_formula_structural     'K (Mo3 P2 O14)'
_chemical_formula_sum            'K Mo3 O14 P2'
_chemical_name_systematic        'Potassium phyllo-molybdophosphate *'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.599(2)
_cell_length_b                   6.392(1)
_cell_length_c                   10.602(2)
_cell_volume                     541.6
_refine_ls_R_factor_all          0.042
_cod_database_code               1001620
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,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
Mo1 Mo6+ 2 e 0.23363(8) 0.25 0.00971(8) 1. 0 d
Mo2 Mo6+ 2 e 0.24876(8) 0.25 0.32984(8) 1. 0 d
Mo3 Mo6+ 2 e 0.84014(8) 0.25 0.38009(8) 1. 0 d
P1 P5+ 2 e 0.8530(2) 0.25 0.0650(2) 1. 0 d
P2 P5+ 2 e 0.1120(3) 0.75 0.2998(2) 1. 0 d
K1 K1+ 2 e 0.4841(3) 0.75 0.2483(2) 1. 0 d
O1 O2- 2 e 0.3904(9) 0.25 -0.0467(9) 1. 0 d
O2 O2- 2 e 0.0373(8) 0.25 -0.1656(8) 1. 0 d
O3 O2- 4 f 0.2170(6) 0.5597(8) 0.0265(5) 1. 0 d
O4 O2- 2 e 0.3539(7) 0.25 0.2049(7) 1. 0 d
O5 O2- 2 e 0.0438(8) 0.25 0.1169(7) 1. 0 d
O6 O2- 2 e 0.4165(8) 0.25 0.4731(7) 1. 0 d
O7 O2- 2 e 0.0710(7) 0.25 0.3876(7) 1. 0 d
O8 O2- 4 f 0.2252(5) 0.5619(5) 0.3096(5) 1. 0 d
O9 O2- 4 f 0.7219(7) 0.037(1) 0.3719(6) 1. 0 d
O10 O2- 2 e 0.7896(9) 0.25 0.1801(8) 1. 0 d
O11 O2- 2 e 0.9544(9) 0.25 0.5843(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 5.670
P5+ 5.000
K1+ 1.000
O2- -2.000
