The structure described by V4O7F5 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with three equivalent V(2)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), and two equivalent F(3) atoms to form distorted VO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   5.287
_cell_length_c   8.778
_cell_angle_alpha   75.068
_cell_angle_beta   75.068
_cell_angle_gamma   59.145
_symmetry_Int_Tables_number   1
_cell_volume   201.154
_cell_formula_units_Z   1
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  0.781  0.523  0.619  1.0
  V  V1  1  0.477  0.219  0.381  1.0
  V  V2  1  0.199  0.015  0.130  1.0
  V  V3  1  0.985  0.801  0.870  1.0
  O  O4  1  0.798  0.696  0.755  1.0
  O  O5  1  0.836  0.160  0.792  1.0
  O  O6  1  0.840  0.164  0.208  1.0
  O  O7  1  0.167  0.338  0.542  1.0
  O  O8  1  0.304  0.202  0.245  1.0
  O  O9  1  0.210  0.790  0.000  1.0
  O  O10  1  0.662  0.833  0.458  1.0
  F  F11  1  0.336  0.676  0.293  1.0
  F  F12  1  0.324  0.664  0.707  1.0
  F  F13  1  0.707  0.293  0.500  1.0
  F  F14  1  0.185  0.312  0.956  1.0
  F  F15  1  0.688  0.815  0.044  1.0
[/CIF]
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The structure described by V4O7F5 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with three equivalent V(2)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), and two equivalent F(3) atoms to form distorted VO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   5.287
_cell_length_c   8.778
_cell_angle_alpha   75.068
_cell_angle_beta   75.068
_cell_angle_gamma   59.145
_symmetry_Int_Tables_number   1
_cell_volume   201.154
_cell_formula_units_Z   1
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  0.781  0.523  0.619  1.0
  V  V1  1  0.477  0.219  0.381  1.0
  V  V2  1  0.199  0.015  0.130  1.0
  V  V3  1  0.985  0.801  0.870  1.0
  O  O4  1  0.798  0.696  0.755  1.0
  O  O5  1  0.836  0.160  0.792  1.0
  O  O6  1  0.840  0.164  0.208  1.0
  O  O7  1  0.167  0.338  0.542  1.0
  O  O8  1  0.304  0.202  0.245  1.0
  O  O9  1  0.210  0.790  0.000  1.0
  O  O10  1  0.662  0.833  0.458  1.0
  F  F11  1  0.336  0.676  0.293  1.0
  F  F12  1  0.324  0.664  0.707  1.0
  F  F13  1  0.707  0.293  0.500  1.0
  F  F14  1  0.185  0.312  0.956  1.0
  F  F15  1  0.688  0.815  0.044  1.0
[/CIF]
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