The material described by V4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form VO3F3 octahedra that share corners with four equivalent V(3)O2F4 octahedra, corners with four equivalent V(2)OF5 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second V site, V(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form VOF5 octahedra that share corners with eight equivalent V(1)O3F3 octahedra and edges with two equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the third V site, V(3) is bonded to one O(2), one O(3), and four equivalent F(1) atoms to form VO2F4 octahedra that share corners with eight equivalent V(1)O3F3 octahedra and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.732
_cell_length_b   5.732
_cell_length_c   5.732
_cell_angle_alpha   114.171
_cell_angle_beta   109.942
_cell_angle_gamma   104.446
_symmetry_Int_Tables_number   1
_cell_volume   143.915
_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  0.510  0.231  0.741  1.0
  V  V1  1  0.510  0.769  0.279  1.0
  V  V2  1  0.972  0.500  0.472  1.0
  V  V3  1  0.009  0.000  0.009  1.0
  O  O4  1  0.687  0.500  0.187  1.0
  O  O5  1  0.718  0.000  0.718  1.0
  O  O6  1  0.298  0.000  0.298  1.0
  F  F7  1  0.807  0.062  0.256  1.0
  F  F8  1  0.807  0.551  0.746  1.0
  F  F9  1  0.292  0.500  0.792  1.0
  F  F10  1  0.195  0.449  0.256  1.0
  F  F11  1  0.195  0.938  0.746  1.0
[/CIF]
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The material described by V4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form VO3F3 octahedra that share corners with four equivalent V(3)O2F4 octahedra, corners with four equivalent V(2)OF5 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second V site, V(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form VOF5 octahedra that share corners with eight equivalent V(1)O3F3 octahedra and edges with two equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the third V site, V(3) is bonded to one O(2), one O(3), and four equivalent F(1) atoms to form VO2F4 octahedra that share corners with eight equivalent V(1)O3F3 octahedra and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.732
_cell_length_b   5.732
_cell_length_c   5.732
_cell_angle_alpha   114.171
_cell_angle_beta   109.942
_cell_angle_gamma   104.446
_symmetry_Int_Tables_number   1
_cell_volume   143.915
_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  0.510  0.231  0.741  1.0
  V  V1  1  0.510  0.769  0.279  1.0
  V  V2  1  0.972  0.500  0.472  1.0
  V  V3  1  0.009  0.000  0.009  1.0
  O  O4  1  0.687  0.500  0.187  1.0
  O  O5  1  0.718  0.000  0.718  1.0
  O  O6  1  0.298  0.000  0.298  1.0
  F  F7  1  0.807  0.062  0.256  1.0
  F  F8  1  0.807  0.551  0.746  1.0
  F  F9  1  0.292  0.500  0.792  1.0
  F  F10  1  0.195  0.449  0.256  1.0
  F  F11  1  0.195  0.938  0.746  1.0
[/CIF]
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