The material structure described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second V site, V(2) is bonded to one O(1), three equivalent O(2), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two 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 distorted T-shaped geometry to three equivalent V(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.610
_cell_length_b   7.462
_cell_length_c   5.514
_cell_angle_alpha   94.895
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   188.980
_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  0.333  0.833  1.0
  V  V1  1  0.000  0.333  0.333  1.0
  V  V2  1  0.461  0.991  0.483  1.0
  V  V3  1  0.961  0.675  0.683  1.0
  V  V4  1  0.538  0.675  0.183  1.0
  V  V5  1  0.038  0.991  0.983  1.0
  O  O6  1  0.808  0.439  0.637  1.0
  O  O7  1  0.692  0.439  0.137  1.0
  O  O8  1  0.308  0.227  0.530  1.0
  O  O9  1  0.191  0.227  0.030  1.0
  O  O10  1  0.796  0.771  0.974  1.0
  O  O11  1  0.704  0.771  0.474  1.0
  O  O12  1  0.296  0.895  0.193  1.0
  O  O13  1  0.204  0.895  0.693  1.0
  F  F14  1  0.795  0.092  0.287  1.0
  F  F15  1  0.705  0.092  0.787  1.0
  F  F16  1  0.295  0.575  0.879  1.0
  F  F17  1  0.205  0.575  0.379  1.0
[/CIF]
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The material structure described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second V site, V(2) is bonded to one O(1), three equivalent O(2), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two 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 distorted T-shaped geometry to three equivalent V(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.610
_cell_length_b   7.462
_cell_length_c   5.514
_cell_angle_alpha   94.895
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   188.980
_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  0.333  0.833  1.0
  V  V1  1  0.000  0.333  0.333  1.0
  V  V2  1  0.461  0.991  0.483  1.0
  V  V3  1  0.961  0.675  0.683  1.0
  V  V4  1  0.538  0.675  0.183  1.0
  V  V5  1  0.038  0.991  0.983  1.0
  O  O6  1  0.808  0.439  0.637  1.0
  O  O7  1  0.692  0.439  0.137  1.0
  O  O8  1  0.308  0.227  0.530  1.0
  O  O9  1  0.191  0.227  0.030  1.0
  O  O10  1  0.796  0.771  0.974  1.0
  O  O11  1  0.704  0.771  0.474  1.0
  O  O12  1  0.296  0.895  0.193  1.0
  O  O13  1  0.204  0.895  0.693  1.0
  F  F14  1  0.795  0.092  0.287  1.0
  F  F15  1  0.705  0.092  0.787  1.0
  F  F16  1  0.295  0.575  0.879  1.0
  F  F17  1  0.205  0.575  0.379  1.0
[/CIF]
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