The material described by V2OF5 crystallizes in the trigonal P312 space group. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.446
_cell_length_b   8.446
_cell_length_c   4.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.854
_cell_formula_units_Z   3
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  0.324  0.331  0.235  1.0
  V  V1  1  0.007  0.331  0.765  1.0
  V  V2  1  0.669  0.676  0.765  1.0
  V  V3  1  0.007  0.676  0.235  1.0
  V  V4  1  0.669  0.993  0.235  1.0
  V  V5  1  0.324  0.993  0.765  1.0
  O  O6  1  0.128  0.256  0.000  1.0
  O  O7  1  0.744  0.872  0.000  1.0
  O  O8  1  0.128  0.872  0.000  1.0
  F  F9  1  0.882  0.118  0.500  1.0
  F  F10  1  0.541  0.083  0.500  1.0
  F  F11  1  0.784  0.216  0.000  1.0
  F  F12  1  0.917  0.459  0.500  1.0
  F  F13  1  0.236  0.118  0.500  1.0
  F  F14  1  0.431  0.216  0.000  1.0
  F  F15  1  0.784  0.569  0.000  1.0
  F  F16  1  0.541  0.459  0.500  1.0
  F  F17  1  0.882  0.764  0.500  1.0
  F  F18  1  0.216  0.433  0.500  1.0
  F  F19  1  0.452  0.548  0.000  1.0
  F  F20  1  0.097  0.548  0.000  1.0
  F  F21  1  0.567  0.784  0.500  1.0
  F  F22  1  0.216  0.784  0.500  1.0
  F  F23  1  0.452  0.903  0.000  1.0
[/CIF]
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The material described by V2OF5 crystallizes in the trigonal P312 space group. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.446
_cell_length_b   8.446
_cell_length_c   4.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.854
_cell_formula_units_Z   3
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  0.324  0.331  0.235  1.0
  V  V1  1  0.007  0.331  0.765  1.0
  V  V2  1  0.669  0.676  0.765  1.0
  V  V3  1  0.007  0.676  0.235  1.0
  V  V4  1  0.669  0.993  0.235  1.0
  V  V5  1  0.324  0.993  0.765  1.0
  O  O6  1  0.128  0.256  0.000  1.0
  O  O7  1  0.744  0.872  0.000  1.0
  O  O8  1  0.128  0.872  0.000  1.0
  F  F9  1  0.882  0.118  0.500  1.0
  F  F10  1  0.541  0.083  0.500  1.0
  F  F11  1  0.784  0.216  0.000  1.0
  F  F12  1  0.917  0.459  0.500  1.0
  F  F13  1  0.236  0.118  0.500  1.0
  F  F14  1  0.431  0.216  0.000  1.0
  F  F15  1  0.784  0.569  0.000  1.0
  F  F16  1  0.541  0.459  0.500  1.0
  F  F17  1  0.882  0.764  0.500  1.0
  F  F18  1  0.216  0.433  0.500  1.0
  F  F19  1  0.452  0.548  0.000  1.0
  F  F20  1  0.097  0.548  0.000  1.0
  F  F21  1  0.567  0.784  0.500  1.0
  F  F22  1  0.216  0.784  0.500  1.0
  F  F23  1  0.452  0.903  0.000  1.0
[/CIF]
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