The material structure described by V2(OF)3 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-37°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.250
_cell_length_b   5.349
_cell_length_c   5.185
_cell_angle_alpha   90.230
_cell_angle_beta   119.426
_cell_angle_gamma   60.810
_symmetry_Int_Tables_number   1
_cell_volume   105.262
_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  0.991  0.978  0.016  1.0
  V  V1  1  0.999  0.456  0.510  1.0
  O  O2  1  0.068  0.261  0.813  1.0
  O  O3  1  0.925  0.266  0.251  1.0
  O  O4  1  0.931  0.759  0.174  1.0
  F  F5  1  0.492  0.262  0.661  1.0
  F  F6  1  0.085  0.751  0.739  1.0
  F  F7  1  0.510  0.767  0.336  1.0
[/CIF]
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The material structure described by V2(OF)3 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-37°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.250
_cell_length_b   5.349
_cell_length_c   5.185
_cell_angle_alpha   90.230
_cell_angle_beta   119.426
_cell_angle_gamma   60.810
_symmetry_Int_Tables_number   1
_cell_volume   105.262
_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  0.991  0.978  0.016  1.0
  V  V1  1  0.999  0.456  0.510  1.0
  O  O2  1  0.068  0.261  0.813  1.0
  O  O3  1  0.925  0.266  0.251  1.0
  O  O4  1  0.931  0.759  0.174  1.0
  F  F5  1  0.492  0.262  0.661  1.0
  F  F6  1  0.085  0.751  0.739  1.0
  F  F7  1  0.510  0.767  0.336  1.0
[/CIF]
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