The material structure described by V3(O2F)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted edge, face, and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of face and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.581
_cell_length_c   5.096
_cell_angle_alpha   91.860
_cell_angle_beta   61.546
_cell_angle_gamma   63.410
_symmetry_Int_Tables_number   1
_cell_volume   108.659
_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  0.314  0.062  0.347  1.0
  V  V1  1  0.732  0.435  0.137  1.0
  V  V2  1  0.683  0.989  0.645  1.0
  O  O3  1  0.536  0.214  0.068  1.0
  O  O4  1  0.181  0.243  0.751  1.0
  O  O5  1  0.881  0.200  0.399  1.0
  O  O6  1  0.721  0.767  0.311  1.0
  F  F7  1  0.186  0.740  0.519  1.0
  F  F8  1  0.534  0.755  0.929  1.0
[/CIF]
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The material structure described by V3(O2F)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted edge, face, and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of face and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.581
_cell_length_c   5.096
_cell_angle_alpha   91.860
_cell_angle_beta   61.546
_cell_angle_gamma   63.410
_symmetry_Int_Tables_number   1
_cell_volume   108.659
_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  0.314  0.062  0.347  1.0
  V  V1  1  0.732  0.435  0.137  1.0
  V  V2  1  0.683  0.989  0.645  1.0
  O  O3  1  0.536  0.214  0.068  1.0
  O  O4  1  0.181  0.243  0.751  1.0
  O  O5  1  0.881  0.200  0.399  1.0
  O  O6  1  0.721  0.767  0.311  1.0
  F  F7  1  0.186  0.740  0.519  1.0
  F  F8  1  0.534  0.755  0.929  1.0
[/CIF]
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