The material structure described by NaV(OF)2 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded to one O(1), two equivalent F(2), and three equivalent F(1) atoms to form edge-sharing NaOF5 octahedra. V(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), one F(1), and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one V(1) atom. is represented by the CIF file [CIF]
data_NaV(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.576
_cell_length_b   6.563
_cell_length_c   7.322
_cell_angle_alpha   110.046
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.397
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.274  0.365  0.785  1.0
  Na  Na1  1  0.774  0.635  0.215  1.0
  V  V2  1  0.744  0.861  0.785  1.0
  V  V3  1  0.244  0.139  0.215  1.0
  O  O4  1  0.737  0.715  0.557  1.0
  O  O5  1  0.237  0.285  0.443  1.0
  O  O6  1  0.261  0.905  0.860  1.0
  O  O7  1  0.761  0.095  0.140  1.0
  F  F8  1  0.272  0.379  0.117  1.0
  F  F9  1  0.772  0.621  0.883  1.0
  F  F10  1  0.772  0.137  0.757  1.0
  F  F11  1  0.272  0.863  0.243  1.0
[/CIF]
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The material structure described by NaV(OF)2 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded to one O(1), two equivalent F(2), and three equivalent F(1) atoms to form edge-sharing NaOF5 octahedra. V(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), one F(1), and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one V(1) atom. is represented by the CIF file [CIF]
data_NaV(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.576
_cell_length_b   6.563
_cell_length_c   7.322
_cell_angle_alpha   110.046
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.397
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.274  0.365  0.785  1.0
  Na  Na1  1  0.774  0.635  0.215  1.0
  V  V2  1  0.744  0.861  0.785  1.0
  V  V3  1  0.244  0.139  0.215  1.0
  O  O4  1  0.737  0.715  0.557  1.0
  O  O5  1  0.237  0.285  0.443  1.0
  O  O6  1  0.261  0.905  0.860  1.0
  O  O7  1  0.761  0.095  0.140  1.0
  F  F8  1  0.272  0.379  0.117  1.0
  F  F9  1  0.772  0.621  0.883  1.0
  F  F10  1  0.772  0.137  0.757  1.0
  F  F11  1  0.272  0.863  0.243  1.0
[/CIF]
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