The material described by V4O7F5 crystallizes in the monoclinic P2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(3) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 12-41°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a linear 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 distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a linear geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.443
_cell_length_c   7.134
_cell_angle_alpha   87.787
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.585
_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  0.466  0.466  0.255  1.0
  V  V1  1  0.466  0.534  0.746  1.0
  V  V2  1  0.981  0.956  0.255  1.0
  V  V3  1  0.981  0.044  0.745  1.0
  O  O4  1  0.076  0.000  0.500  1.0
  O  O5  1  0.213  0.305  0.203  1.0
  O  O6  1  0.213  0.695  0.797  1.0
  O  O7  1  0.423  0.500  0.500  1.0
  O  O8  1  0.801  0.287  0.710  1.0
  O  O9  1  0.801  0.713  0.290  1.0
  O  O10  1  0.944  0.000  0.000  1.0
  F  F11  1  0.304  0.206  0.794  1.0
  F  F12  1  0.304  0.794  0.206  1.0
  F  F13  1  0.608  0.500  0.000  1.0
  F  F14  1  0.710  0.202  0.293  1.0
  F  F15  1  0.710  0.798  0.707  1.0
[/CIF]
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The material described by V4O7F5 crystallizes in the monoclinic P2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(3) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 12-41°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a linear 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 distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a linear geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.443
_cell_length_c   7.134
_cell_angle_alpha   87.787
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.585
_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  0.466  0.466  0.255  1.0
  V  V1  1  0.466  0.534  0.746  1.0
  V  V2  1  0.981  0.956  0.255  1.0
  V  V3  1  0.981  0.044  0.745  1.0
  O  O4  1  0.076  0.000  0.500  1.0
  O  O5  1  0.213  0.305  0.203  1.0
  O  O6  1  0.213  0.695  0.797  1.0
  O  O7  1  0.423  0.500  0.500  1.0
  O  O8  1  0.801  0.287  0.710  1.0
  O  O9  1  0.801  0.713  0.290  1.0
  O  O10  1  0.944  0.000  0.000  1.0
  F  F11  1  0.304  0.206  0.794  1.0
  F  F12  1  0.304  0.794  0.206  1.0
  F  F13  1  0.608  0.500  0.000  1.0
  F  F14  1  0.710  0.202  0.293  1.0
  F  F15  1  0.710  0.798  0.707  1.0
[/CIF]
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