The material structure described by V4(OF3)3 crystallizes in the monoclinic C2 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 F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(2), one F(5), and two equivalent F(4) atoms to form VOF5 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are two 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 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 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 two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   8.667
_cell_angle_alpha   75.061
_cell_angle_beta   75.061
_cell_angle_gamma   58.361
_symmetry_Int_Tables_number   1
_cell_volume   195.582
_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  0.751  0.490  0.621  1.0
  V  V1  1  0.510  0.249  0.379  1.0
  V  V2  1  0.250  0.018  0.134  1.0
  V  V3  1  0.982  0.750  0.866  1.0
  O  O4  1  0.802  0.710  0.749  1.0
  O  O5  1  0.699  0.301  0.500  1.0
  O  O6  1  0.290  0.198  0.251  1.0
  F  F7  1  0.296  0.677  0.300  1.0
  F  F8  1  0.323  0.704  0.700  1.0
  F  F9  1  0.808  0.182  0.810  1.0
  F  F10  1  0.818  0.192  0.190  1.0
  F  F11  1  0.181  0.300  0.557  1.0
  F  F12  1  0.201  0.319  0.944  1.0
  F  F13  1  0.209  0.791  0.000  1.0
  F  F14  1  0.681  0.799  0.056  1.0
  F  F15  1  0.700  0.819  0.443  1.0
[/CIF]
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The material structure described by V4(OF3)3 crystallizes in the monoclinic C2 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 F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(2), one F(5), and two equivalent F(4) atoms to form VOF5 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are two 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 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 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 two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   8.667
_cell_angle_alpha   75.061
_cell_angle_beta   75.061
_cell_angle_gamma   58.361
_symmetry_Int_Tables_number   1
_cell_volume   195.582
_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  0.751  0.490  0.621  1.0
  V  V1  1  0.510  0.249  0.379  1.0
  V  V2  1  0.250  0.018  0.134  1.0
  V  V3  1  0.982  0.750  0.866  1.0
  O  O4  1  0.802  0.710  0.749  1.0
  O  O5  1  0.699  0.301  0.500  1.0
  O  O6  1  0.290  0.198  0.251  1.0
  F  F7  1  0.296  0.677  0.300  1.0
  F  F8  1  0.323  0.704  0.700  1.0
  F  F9  1  0.808  0.182  0.810  1.0
  F  F10  1  0.818  0.192  0.190  1.0
  F  F11  1  0.181  0.300  0.557  1.0
  F  F12  1  0.201  0.319  0.944  1.0
  F  F13  1  0.209  0.791  0.000  1.0
  F  F14  1  0.681  0.799  0.056  1.0
  F  F15  1  0.700  0.819  0.443  1.0
[/CIF]
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