The crystal structure described by V2(OF)3 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one F(2), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(5), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-33°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the third F site, F(3) is bonded in a linear geometry to one V(3) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.195
_cell_length_b   5.252
_cell_length_c   9.254
_cell_angle_alpha   75.134
_cell_angle_beta   73.741
_cell_angle_gamma   60.635
_symmetry_Int_Tables_number   1
_cell_volume   209.093
_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  0.953  0.017  0.002  1.0
  V  V1  1  0.723  0.752  0.761  1.0
  V  V2  1  0.545  0.487  0.501  1.0
  V  V3  1  0.247  0.271  0.262  1.0
  O  O4  1  0.394  0.800  0.875  1.0
  O  O5  1  0.826  0.945  0.875  1.0
  O  O6  1  0.294  0.440  0.377  1.0
  O  O7  1  0.702  0.549  0.616  1.0
  O  O8  1  0.631  0.191  0.122  1.0
  O  O9  1  0.853  0.312  0.372  1.0
  F  F10  1  0.128  0.699  0.621  1.0
  F  F11  1  0.043  0.627  0.120  1.0
  F  F12  1  0.448  0.868  0.374  1.0
  F  F13  1  0.202  0.044  0.121  1.0
  F  F14  1  0.541  0.131  0.623  1.0
  F  F15  1  0.971  0.367  0.877  1.0
[/CIF]
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The crystal structure described by V2(OF)3 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one F(2), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(5), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-33°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the third F site, F(3) is bonded in a linear geometry to one V(3) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.195
_cell_length_b   5.252
_cell_length_c   9.254
_cell_angle_alpha   75.134
_cell_angle_beta   73.741
_cell_angle_gamma   60.635
_symmetry_Int_Tables_number   1
_cell_volume   209.093
_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  0.953  0.017  0.002  1.0
  V  V1  1  0.723  0.752  0.761  1.0
  V  V2  1  0.545  0.487  0.501  1.0
  V  V3  1  0.247  0.271  0.262  1.0
  O  O4  1  0.394  0.800  0.875  1.0
  O  O5  1  0.826  0.945  0.875  1.0
  O  O6  1  0.294  0.440  0.377  1.0
  O  O7  1  0.702  0.549  0.616  1.0
  O  O8  1  0.631  0.191  0.122  1.0
  O  O9  1  0.853  0.312  0.372  1.0
  F  F10  1  0.128  0.699  0.621  1.0
  F  F11  1  0.043  0.627  0.120  1.0
  F  F12  1  0.448  0.868  0.374  1.0
  F  F13  1  0.202  0.044  0.121  1.0
  F  F14  1  0.541  0.131  0.623  1.0
  F  F15  1  0.971  0.367  0.877  1.0
[/CIF]
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