The material described by VPO4F crystallizes in the monoclinic C2/c space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   7.262
_cell_angle_alpha   70.972
_cell_angle_beta   70.972
_cell_angle_gamma   90.548
_symmetry_Int_Tables_number   1
_cell_volume   171.683
_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  0.500  0.000  0.500  1.0
  V  V1  1  0.000  0.500  0.000  1.0
  P  P2  1  0.382  0.618  0.250  1.0
  P  P3  1  0.618  0.382  0.750  1.0
  O  O4  1  0.326  0.334  0.423  1.0
  O  O5  1  0.666  0.674  0.077  1.0
  O  O6  1  0.674  0.666  0.577  1.0
  O  O7  1  0.334  0.326  0.923  1.0
  O  O8  1  0.150  0.644  0.155  1.0
  O  O9  1  0.356  0.850  0.345  1.0
  O  O10  1  0.850  0.356  0.845  1.0
  O  O11  1  0.644  0.150  0.655  1.0
  F  F12  1  0.168  0.832  0.750  1.0
  F  F13  1  0.832  0.168  0.250  1.0
[/CIF]
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The material described by VPO4F crystallizes in the monoclinic C2/c space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   7.262
_cell_angle_alpha   70.972
_cell_angle_beta   70.972
_cell_angle_gamma   90.548
_symmetry_Int_Tables_number   1
_cell_volume   171.683
_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  0.500  0.000  0.500  1.0
  V  V1  1  0.000  0.500  0.000  1.0
  P  P2  1  0.382  0.618  0.250  1.0
  P  P3  1  0.618  0.382  0.750  1.0
  O  O4  1  0.326  0.334  0.423  1.0
  O  O5  1  0.666  0.674  0.077  1.0
  O  O6  1  0.674  0.666  0.577  1.0
  O  O7  1  0.334  0.326  0.923  1.0
  O  O8  1  0.150  0.644  0.155  1.0
  O  O9  1  0.356  0.850  0.345  1.0
  O  O10  1  0.850  0.356  0.845  1.0
  O  O11  1  0.644  0.150  0.655  1.0
  F  F12  1  0.168  0.832  0.750  1.0
  F  F13  1  0.832  0.168  0.250  1.0
[/CIF]
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