The crystal structure described by VPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted hexagonal planar geometry to two equivalent P(1), two equivalent O(1), and two equivalent O(4) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent O(3), and two equivalent F(1) atoms. P(1) is bonded in a 4-coordinate geometry to one V(1), one V(2), one O(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one F(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2), one P(1), and one O(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(1) and one F(1) atom. F(1) is bonded in a distorted water-like geometry to one V(2), one O(2), and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.215
_cell_length_b   5.209
_cell_length_c   7.354
_cell_angle_alpha   108.746
_cell_angle_beta   107.546
_cell_angle_gamma   96.017
_symmetry_Int_Tables_number   1
_cell_volume   175.821
_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
  V  V0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.906  0.590  0.762  1.0
  P  P3  1  0.094  0.410  0.238  1.0
  O  O4  1  0.019  0.582  0.117  1.0
  O  O5  1  0.549  0.666  0.087  1.0
  O  O6  1  0.862  0.386  0.399  1.0
  O  O7  1  0.932  0.982  0.347  1.0
  O  O8  1  0.451  0.334  0.913  1.0
  O  O9  1  0.138  0.614  0.601  1.0
  O  O10  1  0.068  0.018  0.653  1.0
  O  O11  1  0.981  0.418  0.883  1.0
  F  F12  1  0.622  0.791  0.265  1.0
  F  F13  1  0.378  0.209  0.735  1.0
[/CIF]
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The crystal structure described by VPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted hexagonal planar geometry to two equivalent P(1), two equivalent O(1), and two equivalent O(4) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent O(3), and two equivalent F(1) atoms. P(1) is bonded in a 4-coordinate geometry to one V(1), one V(2), one O(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one F(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2), one P(1), and one O(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(1) and one F(1) atom. F(1) is bonded in a distorted water-like geometry to one V(2), one O(2), and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.215
_cell_length_b   5.209
_cell_length_c   7.354
_cell_angle_alpha   108.746
_cell_angle_beta   107.546
_cell_angle_gamma   96.017
_symmetry_Int_Tables_number   1
_cell_volume   175.821
_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
  V  V0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.906  0.590  0.762  1.0
  P  P3  1  0.094  0.410  0.238  1.0
  O  O4  1  0.019  0.582  0.117  1.0
  O  O5  1  0.549  0.666  0.087  1.0
  O  O6  1  0.862  0.386  0.399  1.0
  O  O7  1  0.932  0.982  0.347  1.0
  O  O8  1  0.451  0.334  0.913  1.0
  O  O9  1  0.138  0.614  0.601  1.0
  O  O10  1  0.068  0.018  0.653  1.0
  O  O11  1  0.981  0.418  0.883  1.0
  F  F12  1  0.622  0.791  0.265  1.0
  F  F13  1  0.378  0.209  0.735  1.0
[/CIF]
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