The material structure described by LiVOF2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with three equivalent V(2)O4F2 octahedra, corners with four equivalent V(1)O2F4 octahedra, and corners with two equivalent Li(2)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the second Li site, Li(2) is bonded to one O(2), one F(1), one F(2), and one F(4) atom to form LiOF3 tetrahedra that share corners with three equivalent V(2)O4F2 octahedra, corners with four equivalent V(1)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 50-62°. 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), one F(3), and one F(4) atom to form VO2F4 octahedra that share corners with four equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)OF3 tetrahedra, and edges with three equivalent V(2)O4F2 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), one F(3), and one F(4) atom to form VO4F2 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with three equivalent V(1)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.330
_cell_length_b   6.649
_cell_length_c   6.612
_cell_angle_alpha   95.342
_cell_angle_beta   83.866
_cell_angle_gamma   96.854
_symmetry_Int_Tables_number   1
_cell_volume   230.530
_cell_formula_units_Z   4
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
  Li  Li0  1  0.677  0.218  0.606  1.0
  Li  Li1  1  0.178  0.391  0.782  1.0
  Li  Li2  1  0.822  0.609  0.218  1.0
  Li  Li3  1  0.324  0.782  0.394  1.0
  V  V4  1  0.752  0.741  0.744  1.0
  V  V5  1  0.248  0.259  0.256  1.0
  V  V6  1  0.748  0.083  0.075  1.0
  V  V7  1  0.252  0.917  0.925  1.0
  O  O8  1  0.612  0.012  0.806  1.0
  O  O9  1  0.109  0.192  0.988  1.0
  O  O10  1  0.891  0.808  0.012  1.0
  O  O11  1  0.388  0.988  0.194  1.0
  F  F12  1  0.862  0.463  0.712  1.0
  F  F13  1  0.360  0.286  0.537  1.0
  F  F14  1  0.640  0.714  0.464  1.0
  F  F15  1  0.138  0.537  0.288  1.0
  F  F16  1  0.884  0.142  0.360  1.0
  F  F17  1  0.391  0.635  0.860  1.0
  F  F18  1  0.609  0.365  0.140  1.0
  F  F19  1  0.116  0.858  0.640  1.0
[/CIF]
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The material structure described by LiVOF2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with three equivalent V(2)O4F2 octahedra, corners with four equivalent V(1)O2F4 octahedra, and corners with two equivalent Li(2)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the second Li site, Li(2) is bonded to one O(2), one F(1), one F(2), and one F(4) atom to form LiOF3 tetrahedra that share corners with three equivalent V(2)O4F2 octahedra, corners with four equivalent V(1)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 50-62°. 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), one F(3), and one F(4) atom to form VO2F4 octahedra that share corners with four equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)OF3 tetrahedra, and edges with three equivalent V(2)O4F2 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), one F(3), and one F(4) atom to form VO4F2 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with three equivalent V(1)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.330
_cell_length_b   6.649
_cell_length_c   6.612
_cell_angle_alpha   95.342
_cell_angle_beta   83.866
_cell_angle_gamma   96.854
_symmetry_Int_Tables_number   1
_cell_volume   230.530
_cell_formula_units_Z   4
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
  Li  Li0  1  0.677  0.218  0.606  1.0
  Li  Li1  1  0.178  0.391  0.782  1.0
  Li  Li2  1  0.822  0.609  0.218  1.0
  Li  Li3  1  0.324  0.782  0.394  1.0
  V  V4  1  0.752  0.741  0.744  1.0
  V  V5  1  0.248  0.259  0.256  1.0
  V  V6  1  0.748  0.083  0.075  1.0
  V  V7  1  0.252  0.917  0.925  1.0
  O  O8  1  0.612  0.012  0.806  1.0
  O  O9  1  0.109  0.192  0.988  1.0
  O  O10  1  0.891  0.808  0.012  1.0
  O  O11  1  0.388  0.988  0.194  1.0
  F  F12  1  0.862  0.463  0.712  1.0
  F  F13  1  0.360  0.286  0.537  1.0
  F  F14  1  0.640  0.714  0.464  1.0
  F  F15  1  0.138  0.537  0.288  1.0
  F  F16  1  0.884  0.142  0.360  1.0
  F  F17  1  0.391  0.635  0.860  1.0
  F  F18  1  0.609  0.365  0.140  1.0
  F  F19  1  0.116  0.858  0.640  1.0
[/CIF]
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