The crystal structure described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form VO4F2 octahedra that share corners with two equivalent V(2)O2F4 octahedra, corners with six equivalent V(3)O5F octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form VO2F4 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(4)O4F2 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third V site, V(3) is bonded to one O(3), four equivalent O(2), and one F(2) atom to form VO5F octahedra that share corners with two equivalent V(4)O4F2 octahedra, corners with six equivalent V(1)O4F2 octahedra, and edges with two equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth V site, V(4) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(2)O2F4 octahedra, corners with four equivalent V(3)O5F octahedra, and edges with two equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar 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(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(4) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.412
_cell_length_b   10.412
_cell_length_c   3.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.240
_symmetry_Int_Tables_number   1
_cell_volume   199.822
_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  0.840  0.160  0.000  1.0
  V  V1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.340  0.660  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.160  0.840  0.000  1.0
  V  V5  1  0.660  0.340  0.500  1.0
  O  O6  1  0.903  0.097  0.500  1.0
  O  O7  1  0.140  0.477  0.000  1.0
  O  O8  1  0.523  0.860  0.000  1.0
  O  O9  1  0.860  0.523  0.000  1.0
  O  O10  1  0.434  0.566  0.500  1.0
  O  O11  1  0.097  0.903  0.500  1.0
  O  O12  1  0.566  0.434  0.500  1.0
  O  O13  1  0.477  0.140  0.000  1.0
  F  F14  1  0.200  0.200  0.000  1.0
  F  F15  1  0.233  0.767  0.500  1.0
  F  F16  1  0.800  0.800  0.000  1.0
  F  F17  1  0.767  0.233  0.500  1.0
[/CIF]
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The crystal structure described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form VO4F2 octahedra that share corners with two equivalent V(2)O2F4 octahedra, corners with six equivalent V(3)O5F octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form VO2F4 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(4)O4F2 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third V site, V(3) is bonded to one O(3), four equivalent O(2), and one F(2) atom to form VO5F octahedra that share corners with two equivalent V(4)O4F2 octahedra, corners with six equivalent V(1)O4F2 octahedra, and edges with two equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth V site, V(4) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(2)O2F4 octahedra, corners with four equivalent V(3)O5F octahedra, and edges with two equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar 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(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(4) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.412
_cell_length_b   10.412
_cell_length_c   3.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.240
_symmetry_Int_Tables_number   1
_cell_volume   199.822
_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  0.840  0.160  0.000  1.0
  V  V1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.340  0.660  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.160  0.840  0.000  1.0
  V  V5  1  0.660  0.340  0.500  1.0
  O  O6  1  0.903  0.097  0.500  1.0
  O  O7  1  0.140  0.477  0.000  1.0
  O  O8  1  0.523  0.860  0.000  1.0
  O  O9  1  0.860  0.523  0.000  1.0
  O  O10  1  0.434  0.566  0.500  1.0
  O  O11  1  0.097  0.903  0.500  1.0
  O  O12  1  0.566  0.434  0.500  1.0
  O  O13  1  0.477  0.140  0.000  1.0
  F  F14  1  0.200  0.200  0.000  1.0
  F  F15  1  0.233  0.767  0.500  1.0
  F  F16  1  0.800  0.800  0.000  1.0
  F  F17  1  0.767  0.233  0.500  1.0
[/CIF]
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