The crystal structure described by V3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the second V site, V(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_V3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.579
_cell_length_b   4.588
_cell_length_c   9.824
_cell_angle_alpha   62.161
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.497
_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  0.243  0.968  0.014  1.0
  V  V1  1  0.228  0.696  0.333  1.0
  V  V2  1  0.242  0.329  0.653  1.0
  V  V3  1  0.758  0.329  0.153  1.0
  V  V4  1  0.772  0.696  0.833  1.0
  V  V5  1  0.757  0.968  0.514  1.0
  O  O6  1  0.046  0.629  0.167  1.0
  O  O7  1  0.046  0.296  0.500  1.0
  O  O8  1  0.064  0.978  0.833  1.0
  O  O9  1  0.954  0.296  1.000  1.0
  O  O10  1  0.936  0.978  0.333  1.0
  O  O11  1  0.954  0.629  0.667  1.0
  O  O12  1  0.551  0.699  0.002  1.0
  O  O13  1  0.550  0.037  0.665  1.0
  O  O14  1  0.450  0.037  0.165  1.0
  O  O15  1  0.449  0.699  0.502  1.0
  F  F16  1  0.546  0.367  0.333  1.0
  F  F17  1  0.454  0.367  0.833  1.0
[/CIF]
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The crystal structure described by V3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the second V site, V(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_V3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.579
_cell_length_b   4.588
_cell_length_c   9.824
_cell_angle_alpha   62.161
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.497
_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  0.243  0.968  0.014  1.0
  V  V1  1  0.228  0.696  0.333  1.0
  V  V2  1  0.242  0.329  0.653  1.0
  V  V3  1  0.758  0.329  0.153  1.0
  V  V4  1  0.772  0.696  0.833  1.0
  V  V5  1  0.757  0.968  0.514  1.0
  O  O6  1  0.046  0.629  0.167  1.0
  O  O7  1  0.046  0.296  0.500  1.0
  O  O8  1  0.064  0.978  0.833  1.0
  O  O9  1  0.954  0.296  1.000  1.0
  O  O10  1  0.936  0.978  0.333  1.0
  O  O11  1  0.954  0.629  0.667  1.0
  O  O12  1  0.551  0.699  0.002  1.0
  O  O13  1  0.550  0.037  0.665  1.0
  O  O14  1  0.450  0.037  0.165  1.0
  O  O15  1  0.449  0.699  0.502  1.0
  F  F16  1  0.546  0.367  0.333  1.0
  F  F17  1  0.454  0.367  0.833  1.0
[/CIF]
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