#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000373.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_1000373
_chemical_name_systematic          'Sodium vanadium dioxide difluoride'
_chemical_formula_structural       'Na V O2 F2'
_chemical_formula_sum              'F2 Na O2 V'
_publ_section_title
;
Synthesis and crystal structure of Na V O2 F2
;
loop_
_publ_author_name
  'Crosnier-Lopez, M - P'
  'Duroy, H'
  'Fourquet, J - L'
  'Abrabri, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                957
_journal_page_last                 965
_cell_length_a                     6.399(1)
_cell_length_b                     3.590(1)
_cell_length_c                     7.220(2)
_cell_angle_alpha                  90
_cell_angle_beta                   110.29(1)
_cell_angle_gamma                  90
_cell_volume                       155.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  V5+    5.000
  F1-   -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
  Na1   Na1+   2 a 0.6349(2) 0.7429(17) 0.2086(2) 1.  0 d
  V1    V5+    2 a 0.1387(1) 0.25 0.2157(1) 1.  0 d
  F1    F1-    2 a 0.6214(3) 0.7366(22) 0.8816(3) 1.  0 d
  F2    F1-    2 a 0.1391(3) 0.7272(19) 0.7577(3) 1.  0 d
  O1    O2-    2 a 0.9052(3) 0.2321(15) 0.8573(3) 1.  0 d
  O2    O2-    2 a 0.7135(3) 0.7521(23) 0.5572(3) 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
  Na1   0.0195(5) -0.0028(16) 0.0076(4) 0.0384(10) 0.0023(14) 0.0190(5)
  V1    0.0106(2) 0.0002(5) 0.0057(1) 0.0203(2) .0000(5) 0.0137(2)
  F1    0.0105(5) -0.0025(16) 0.0075(5) 0.0398(13) 0.0016(19) 0.0195(6)
  F2    0.0142(6) 0.0013(15) 0.0130(6) 0.0356(17) 0.0013(13) 0.0287(8)
  O1    0.0159(7) 0.0032(13) 0.0093(6) 0.0174(11) 0.0024(15) 0.0225(8)
  O2    0.0234(8) -0.0015(33) 0.0043(6) 0.0501(14) -0.0014(31) 0.0143(7)
_refine_ls_R_factor_all            0.027