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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/1/00/18/1001811.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_1001811
_chemical_name_systematic          'Trisodium tecto-dimolybdo(V)triphosphate(V)'
_chemical_formula_structural       'Na3 (Mo2 P3 O14)'
_chemical_formula_sum              'Mo2 Na3 O14 P3'
_publ_section_title
;
A sodium molybdenyl monophosphate with an intersecting tunnel
structure: Na3 (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                    132
_journal_year                      1997
_journal_page_first                249
_journal_page_last                 256
_cell_length_a                     15.211(2)
_cell_length_b                     8.9093(8)
_cell_length_c                     9.362(1)
_cell_angle_alpha                  90
_cell_angle_beta                   115.99(1)
_cell_angle_gamma                  90
_cell_volume                       1140.4
_cell_formula_units_Z              4
_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+   4.980
  P5+    5.000
  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 0.16593(6) 0.0696(1) 0.1178(1) 1.  0 d
  P1    P5+    8 f 0.1715(2) 0.4415(3) 0.0380(3) 1.  0 d
  P2    P5+    4 e 0. -0.0121(4) 0.25 1.  0 d
  Na1   Na1+   8 f 0.4358(5) 0.1627(9) 0.337(1) 0.71(2)  0 d
  Na2   Na1+   8 f -0.0310(9) 0.331(1) 0.267(2) 0.42(1)  0 d
  Na3   Na1+   8 f -0.030(2) 0.308(2) -0.019(7) 0.25(2)  0 d
  Na4   Na1+   8 f 0.200(2) 0.267(4) 0.426(4) 0.14(1)  0 d
  O1    O2-    8 f 0.1448(5) 0.8853(7) 0.0846(8) 1.  0 d
  O2    O2-    8 f 0.2681(4) 0.0645(8) 0.3419(7) 1.  0 d
  O3    O2-    8 f 0.0609(5) 0.0936(8) 0.2013(8) 1.  0 d
  O4    O2-    8 f 0.2760(5) 0.1017(8) 0.0630(9) 1.  0 d
  O5    O2-    8 f 0.0624(5) 0.1176(6) 0.8857(7) 1.  0 d
  O6    O2-    8 f 0.1646(6) 0.3040(6) 0.1323(8) 1.  0 d
  O7    O2-    8 f 0.0727(4) 0.5030(8) -0.0679(9) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Mo1   0.0124(4) -0.0017(5) 0.0041(3) 0.0082(3) -0.0004(6) 0.0089(3)
  P1    0.011(1) -0.001(1) 0.0060(9) 0.011(1) -0.001(1) 0.013(1)
  P2    0.007(2) 0. 0.005(1) 0.011(2) 0. 0.012(2)
  Na1   0.038(5) -0.001(3) 0.016(4) 0.022(4) 0.008(4) 0.053(6)
  Na2   0.06(1) -0.018(5) -0.013(9) 0.014(5) 0.009(7) 0.05(1)
  Na3   0.07(2) 0.02(1) 0.11(3) 0.04(1) 0.04(2) 0.21(6)
  Na4   0.05(2) 0.02(2) 0.03(2) 0.04(2) .00(2) 0.03(2)
  O1    0.026(4) -0.005(3) 0.004(4) 0.011(3) -0.002(3) 0.026(4)
  O2    0.032(4) 0.005(4) .000(3) 0.010(3) 0.006(4) 0.015(3)
  O3    0.021(4) -0.009(3) 0.021(3) 0.019(4) 0.001(3) 0.035(4)
  O4    0.041(5) -0.005(3) 0.037(4) 0.022(5) -0.006(4) 0.048(5)
  O5    0.023(4) 0.001(3) .000(3) 0.010(3) 0.005(3) 0.010(3)
  O6    0.029(4) -0.004(3) 0.010(3) 0.012(3) 0.003(3) 0.009(3)
  O7    0.007(3) 0.002(3) -0.004(3) 0.031(4) 0.009(3) 0.035(4)
_refine_ls_R_factor_all            0.036
_cod_database_code 1001811
_journal_paper_doi 10.1006/jssc.1997.7416