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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001807.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_1001807
_chemical_name_systematic
;
Dilithium sodium bis(oxomolybdenum(V)) tris(phosphate(V))
;
_chemical_formula_structural       'Li2 Na (Mo O)2 (P O4)3'
_chemical_formula_sum              'Li2 Mo2 Na O14 P3'
_publ_section_title
;
A Mo(V) monophosphate with an original tridimensional framework: Li2 Na
(Mo O)2 (P O4)3
;
loop_
_publ_author_name
  'Ledain, S'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    129
_journal_year                      1997
_journal_page_first                298
_journal_page_last                 302
_cell_length_a                     15.668(1)
_cell_length_b                     8.135(1)
_cell_length_c                     17.74699(200)
_cell_angle_alpha                  90
_cell_angle_beta                   107.994(7)
_cell_angle_gamma                  90
_cell_volume                       2151.4
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_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'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  P5+    5.000
  Li1+   1.000
  Na1+   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
  Mo1   Mo5+   8 f 0.16963(3) 0.26173(7) 0.84046(3) 1.  0 d
  Mo2   Mo5+   8 f 0.92815(3) 0.22894(7) 0.93942(3) 1.  0 d
  P1    P5+    8 f 0.1394(1) 0.1133(2) 0.01185(9) 1.  0 d
  P2    P5+    8 f -0.0395(1) 0.4492(2) 0.1108(1) 1.  0 d
  P3    P5+    8 f 0.2461(1) 0.6024(2) 0.19354(9) 1.  0 d
  Li1   Li1+   8 f 0.108(1) 0.185(2) 0.1452(9) 1.  0 d
  Li2   Li1+   8 f 0.1201(8) 0.397(2) 0.2583(7) 1.  0 d
  Na1   Na1+   4 d 0.25 0.25 0.5 1.  0 d
  Na2   Na1+   4 e 0. 0.0981(5) 0.25 1.  0 d
  O1    O2-    8 f 0.0812(3) 0.1485(6) 0.7944(3) 1.  0 d
  O2    O2-    8 f 0.2954(3) 0.3655(5) -0.0948(2) 1.  0 d
  O3    O2-    8 f 0.1720(3) 0.1899(6) -0.0517(3) 1.  0 d
  O4    O2-    8 f 0.1079(3) 0.4770(5) 0.8509(3) 1.  0 d
  O5    O2-    8 f 0.2555(3) 0.0809(6) 0.8291(3) 1.  0 d
  O6    O2-    8 f 0.1852(3) 0.3896(6) 0.7482(2) 1.  0 d
  O7    O2-    8 f -0.0648(3) 0.0783(5) 0.8769(3) 1.  0 d
  O8    O2-    8 f -0.0902(3) 0.3849(5) 0.0289(3) 1.  0 d
  O9    O2-    8 f 0.8753(3) 0.0727(5) 0.0055(3) 1.  0 d
  O10   O2-    8 f -0.0268(3) 0.4153(6) 0.8940(3) 1.  0 d
  O11   O2-    8 f 0.7988(3) 0.2963(5) 0.8826(2) 1.  0 d
  O12   O2-    8 f 0.0524(3) 0.1949(5) 0.0165(3) 1.  0 d
  O13   O2-    8 f 0.0133(3) 0.3189(5) 0.1665(2) 1.  0 d
  O14   O2-    8 f 0.3385(3) 0.6700(5) 0.2340(3) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1001807
_journal_paper_doi 10.1006/jssc.1996.7255