The material described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm 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 40-54°. In the second V site, V(2) 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 40-54°. O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. F(1) is bonded in a trigonal planar geometry to one V(2) 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   4.614
_cell_length_b   4.614
_cell_length_c   9.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   192.617
_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  1.000  0.000  0.023  1.0
  V  V1  1  0.000  0.000  0.334  1.0
  V  V2  1  0.000  0.000  0.644  1.0
  V  V3  1  0.500  0.500  0.144  1.0
  V  V4  1  0.500  0.500  0.833  1.0
  V  V5  1  0.500  0.500  0.522  1.0
  O  O6  1  0.203  0.797  0.172  1.0
  O  O7  1  0.203  0.797  0.495  1.0
  O  O8  1  0.297  0.297  0.994  1.0
  O  O9  1  0.297  0.297  0.672  1.0
  O  O10  1  0.703  0.703  0.994  1.0
  O  O11  1  0.703  0.703  0.672  1.0
  O  O12  1  0.797  0.203  0.172  1.0
  O  O13  1  0.797  0.203  0.495  1.0
  F  F14  1  0.192  0.808  0.833  1.0
  F  F15  1  0.307  0.307  0.333  1.0
  F  F16  1  0.693  0.693  0.333  1.0
  F  F17  1  0.808  0.192  0.833  1.0
[/CIF]
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The material described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm 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 40-54°. In the second V site, V(2) 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 40-54°. O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. F(1) is bonded in a trigonal planar geometry to one V(2) 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   4.614
_cell_length_b   4.614
_cell_length_c   9.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   192.617
_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  1.000  0.000  0.023  1.0
  V  V1  1  0.000  0.000  0.334  1.0
  V  V2  1  0.000  0.000  0.644  1.0
  V  V3  1  0.500  0.500  0.144  1.0
  V  V4  1  0.500  0.500  0.833  1.0
  V  V5  1  0.500  0.500  0.522  1.0
  O  O6  1  0.203  0.797  0.172  1.0
  O  O7  1  0.203  0.797  0.495  1.0
  O  O8  1  0.297  0.297  0.994  1.0
  O  O9  1  0.297  0.297  0.672  1.0
  O  O10  1  0.703  0.703  0.994  1.0
  O  O11  1  0.703  0.703  0.672  1.0
  O  O12  1  0.797  0.203  0.172  1.0
  O  O13  1  0.797  0.203  0.495  1.0
  F  F14  1  0.192  0.808  0.833  1.0
  F  F15  1  0.307  0.307  0.333  1.0
  F  F16  1  0.693  0.693  0.333  1.0
  F  F17  1  0.808  0.192  0.833  1.0
[/CIF]
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