The compound described by V4(OF3)3 crystallizes in the monoclinic P2 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(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. In the second V site, V(2) is bonded to one O(3), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) 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(2) atoms. 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. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF card [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   7.205
_cell_length_c   5.493
_cell_angle_alpha   92.788
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.016
_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  0.501  0.500  0.500  1.0
  V  V1  1  0.501  0.000  0.500  1.0
  V  V2  1  0.005  0.510  1.000  1.0
  V  V3  1  0.005  0.990  0.000  1.0
  O  O4  1  0.572  0.250  0.500  1.0
  O  O5  1  0.428  0.750  0.500  1.0
  O  O6  1  0.087  0.750  0.000  1.0
  F  F7  1  0.900  0.250  0.000  1.0
  F  F8  1  0.803  0.545  0.305  1.0
  F  F9  1  0.803  0.955  0.695  1.0
  F  F10  1  0.698  0.954  0.196  1.0
  F  F11  1  0.698  0.546  0.804  1.0
  F  F12  1  0.301  0.448  0.197  1.0
  F  F13  1  0.301  0.052  0.803  1.0
  F  F14  1  0.198  0.050  0.304  1.0
  F  F15  1  0.198  0.450  0.696  1.0
[/CIF]
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The compound described by V4(OF3)3 crystallizes in the monoclinic P2 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(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. In the second V site, V(2) is bonded to one O(3), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) 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(2) atoms. 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. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF card [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   7.205
_cell_length_c   5.493
_cell_angle_alpha   92.788
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.016
_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  0.501  0.500  0.500  1.0
  V  V1  1  0.501  0.000  0.500  1.0
  V  V2  1  0.005  0.510  1.000  1.0
  V  V3  1  0.005  0.990  0.000  1.0
  O  O4  1  0.572  0.250  0.500  1.0
  O  O5  1  0.428  0.750  0.500  1.0
  O  O6  1  0.087  0.750  0.000  1.0
  F  F7  1  0.900  0.250  0.000  1.0
  F  F8  1  0.803  0.545  0.305  1.0
  F  F9  1  0.803  0.955  0.695  1.0
  F  F10  1  0.698  0.954  0.196  1.0
  F  F11  1  0.698  0.546  0.804  1.0
  F  F12  1  0.301  0.448  0.197  1.0
  F  F13  1  0.301  0.052  0.803  1.0
  F  F14  1  0.198  0.050  0.304  1.0
  F  F15  1  0.198  0.450  0.696  1.0
[/CIF]
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