The material described by VOF2 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one F(11), one F(3), one F(5), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. In the second V site, V(2) is bonded to one O(1), one O(6), one F(1), one F(2), one F(6), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. In the third V site, V(3) is bonded to one O(3), one O(4), one F(11), one F(12), one F(5), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. In the fourth V site, V(4) is bonded to one O(5), one O(6), one F(10), one F(2), one F(4), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-41°. In the fifth V site, V(5) is bonded to one O(2), one O(5), one F(10), one F(3), one F(4), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. In the sixth V site, V(6) is bonded to one O(1), one O(3), one F(1), one F(12), one F(6), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. There are twelve 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(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.150
_cell_length_b   5.261
_cell_length_c   12.500
_cell_angle_alpha   92.044
_cell_angle_beta   90.560
_cell_angle_gamma   119.105
_symmetry_Int_Tables_number   1
_cell_volume   295.580
_cell_formula_units_Z   6
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  0.318  0.643  0.664  1.0
  V  V1  1  0.333  0.697  0.171  1.0
  V  V2  1  0.672  0.296  0.837  1.0
  V  V3  1  0.686  0.360  0.337  1.0
  V  V4  1  0.002  0.001  0.500  1.0
  V  V5  1  0.008  0.033  0.005  1.0
  O  O6  1  0.229  0.310  0.086  1.0
  O  O7  1  0.105  0.346  0.586  1.0
  O  O8  1  0.805  0.189  0.944  1.0
  O  O9  1  0.581  0.019  0.750  1.0
  O  O10  1  0.900  0.658  0.414  1.0
  O  O11  1  0.419  0.994  0.245  1.0
  F  F12  1  0.724  0.830  0.113  1.0
  F  F13  1  0.432  0.506  0.283  1.0
  F  F14  1  0.609  0.823  0.552  1.0
  F  F15  1  0.877  0.138  0.381  1.0
  F  F16  1  0.071  0.534  0.788  1.0
  F  F17  1  0.206  0.800  0.043  1.0
  F  F18  1  0.920  0.476  0.210  1.0
  F  F19  1  0.124  0.863  0.618  1.0
  F  F20  1  0.752  0.662  0.917  1.0
  F  F21  1  0.396  0.176  0.448  1.0
  F  F22  1  0.561  0.499  0.724  1.0
  F  F23  1  0.271  0.146  0.884  1.0
[/CIF]
.
The material described by VOF2 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one F(11), one F(3), one F(5), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. In the second V site, V(2) is bonded to one O(1), one O(6), one F(1), one F(2), one F(6), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. In the third V site, V(3) is bonded to one O(3), one O(4), one F(11), one F(12), one F(5), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. In the fourth V site, V(4) is bonded to one O(5), one O(6), one F(10), one F(2), one F(4), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-41°. In the fifth V site, V(5) is bonded to one O(2), one O(5), one F(10), one F(3), one F(4), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. In the sixth V site, V(6) is bonded to one O(1), one O(3), one F(1), one F(12), one F(6), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. There are twelve 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(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.150
_cell_length_b   5.261
_cell_length_c   12.500
_cell_angle_alpha   92.044
_cell_angle_beta   90.560
_cell_angle_gamma   119.105
_symmetry_Int_Tables_number   1
_cell_volume   295.580
_cell_formula_units_Z   6
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  0.318  0.643  0.664  1.0
  V  V1  1  0.333  0.697  0.171  1.0
  V  V2  1  0.672  0.296  0.837  1.0
  V  V3  1  0.686  0.360  0.337  1.0
  V  V4  1  0.002  0.001  0.500  1.0
  V  V5  1  0.008  0.033  0.005  1.0
  O  O6  1  0.229  0.310  0.086  1.0
  O  O7  1  0.105  0.346  0.586  1.0
  O  O8  1  0.805  0.189  0.944  1.0
  O  O9  1  0.581  0.019  0.750  1.0
  O  O10  1  0.900  0.658  0.414  1.0
  O  O11  1  0.419  0.994  0.245  1.0
  F  F12  1  0.724  0.830  0.113  1.0
  F  F13  1  0.432  0.506  0.283  1.0
  F  F14  1  0.609  0.823  0.552  1.0
  F  F15  1  0.877  0.138  0.381  1.0
  F  F16  1  0.071  0.534  0.788  1.0
  F  F17  1  0.206  0.800  0.043  1.0
  F  F18  1  0.920  0.476  0.210  1.0
  F  F19  1  0.124  0.863  0.618  1.0
  F  F20  1  0.752  0.662  0.917  1.0
  F  F21  1  0.396  0.176  0.448  1.0
  F  F22  1  0.561  0.499  0.724  1.0
  F  F23  1  0.271  0.146  0.884  1.0
[/CIF]
.