#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/15/1001599.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_1001599
loop_
_publ_author_name
'Borel, M M'
'Guesdon, A'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
New mixed-valent molybdenum monophosphates with the KMo~3~P~2~O~14~
structure
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              569
_journal_page_last               573
_journal_paper_doi               10.1002/zaac.19946200331
_journal_volume                  620
_journal_year                    1994
_chemical_formula_structural     'Sr (Mo3 P2 O14)'
_chemical_formula_sum            'Mo3 O14 P2 Sr'
_chemical_name_systematic        'Strontium 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                 112.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.288(1)
_cell_length_b                   6.430(1)
_cell_length_c                   10.648(3)
_cell_volume                     523.0
_exptl_crystal_density_meas      4.2
_refine_ls_R_factor_all          0.052
_cod_database_code               1001599
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 Mo5+ 2 e 0.2494(3) 0.25 0.0143(3) 1. 0 d
Mo2 Mo5+ 2 e 0.2620(3) 0.25 0.3314(3) 1. 0 d
Mo3 Mo6+ 2 e 0.8359(3) 0.25 0.3782(3) 1. 0 d
P1 P5+ 2 e 0.8442(9) 0.25 0.0617(8) 1. 0 d
P2 P5+ 2 e 0.1186(9) 0.75 0.2998(8) 1. 0 d
Sr1 Sr2+ 2 e 0.4843(3) 0.75 0.2506(3) 1. 0 d
O1 O2- 2 e 0.398(2) 0.25 -0.060(2) 1. 0 d
O2 O2- 2 e 0.038(2) 0.25 0.834(2) 1. 0 d
O3 O2- 4 f 0.237(2) 0.561(3) 0.034(1) 1. 0 d
O4 O2- 2 e 0.374(2) 0.25 0.204(2) 1. 0 d
O5 O2- 2 e 0.041(2) 0.25 0.114(2) 1. 0 d
O6 O2- 2 e 0.427(2) 0.25 0.478(2) 1. 0 d
O7 O2- 2 e 0.062(2) 0.25 0.388(2) 1. 0 d
O8 O2- 4 f 0.238(2) 0.568(2) 0.306(1) 1. 0 d
O9 O2- 4 f 0.715(2) 0.027(3) 0.360(1) 1. 0 d
O10 O2- 2 e 0.775(2) 0.25 0.172(2) 1. 0 d
O11 O2- 2 e 0.935(2) 0.25 0.577(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
P5+ 5.000
Sr2+ 2.000
O2- -2.000
