The compound described by LiVO2F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form distorted LiO3F3 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F3 octahedra, and edges with two equivalent V(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. V(1) is bonded to one O(2), three equivalent O(1), and one F(1) atom to form distorted VO4F trigonal bipyramids that share corners with four equivalent Li(1)O3F3 octahedra, corners with two equivalent V(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F3 octahedra, and edges with two equivalent V(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 48-60°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent O(1)LiV3 tetrahedra, corners with two equivalent F(1)Li3V trigonal pyramids, edges with two equivalent O(1)LiV3 tetrahedra, and edges with two equivalent F(1)Li3V trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. F(1) is bonded to three equivalent Li(1) and one V(1) atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent O(1)LiV3 tetrahedra, corners with six equivalent F(1)Li3V trigonal pyramids, and edges with two equivalent O(1)LiV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.899
_cell_length_b   3.507
_cell_length_c   4.935
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.543
_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  0.172  0.750  0.628  1.0
  Li  Li1  1  0.328  0.250  0.128  1.0
  Li  Li2  1  0.672  0.750  0.872  1.0
  Li  Li3  1  0.828  0.250  0.372  1.0
  V  V4  1  0.083  0.250  0.094  1.0
  V  V5  1  0.417  0.750  0.594  1.0
  V  V6  1  0.583  0.250  0.406  1.0
  V  V7  1  0.917  0.750  0.906  1.0
  O  O8  1  0.061  0.750  0.931  1.0
  O  O9  1  0.112  0.250  0.422  1.0
  O  O10  1  0.388  0.750  0.922  1.0
  O  O11  1  0.439  0.250  0.431  1.0
  O  O12  1  0.561  0.750  0.569  1.0
  O  O13  1  0.612  0.250  0.078  1.0
  O  O14  1  0.888  0.750  0.578  1.0
  O  O15  1  0.938  0.250  0.069  1.0
  F  F16  1  0.209  0.250  0.914  1.0
  F  F17  1  0.291  0.750  0.414  1.0
  F  F18  1  0.709  0.250  0.586  1.0
  F  F19  1  0.791  0.750  0.086  1.0
[/CIF]
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The compound described by LiVO2F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form distorted LiO3F3 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F3 octahedra, and edges with two equivalent V(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. V(1) is bonded to one O(2), three equivalent O(1), and one F(1) atom to form distorted VO4F trigonal bipyramids that share corners with four equivalent Li(1)O3F3 octahedra, corners with two equivalent V(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F3 octahedra, and edges with two equivalent V(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 48-60°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent O(1)LiV3 tetrahedra, corners with two equivalent F(1)Li3V trigonal pyramids, edges with two equivalent O(1)LiV3 tetrahedra, and edges with two equivalent F(1)Li3V trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. F(1) is bonded to three equivalent Li(1) and one V(1) atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent O(1)LiV3 tetrahedra, corners with six equivalent F(1)Li3V trigonal pyramids, and edges with two equivalent O(1)LiV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.899
_cell_length_b   3.507
_cell_length_c   4.935
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.543
_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  0.172  0.750  0.628  1.0
  Li  Li1  1  0.328  0.250  0.128  1.0
  Li  Li2  1  0.672  0.750  0.872  1.0
  Li  Li3  1  0.828  0.250  0.372  1.0
  V  V4  1  0.083  0.250  0.094  1.0
  V  V5  1  0.417  0.750  0.594  1.0
  V  V6  1  0.583  0.250  0.406  1.0
  V  V7  1  0.917  0.750  0.906  1.0
  O  O8  1  0.061  0.750  0.931  1.0
  O  O9  1  0.112  0.250  0.422  1.0
  O  O10  1  0.388  0.750  0.922  1.0
  O  O11  1  0.439  0.250  0.431  1.0
  O  O12  1  0.561  0.750  0.569  1.0
  O  O13  1  0.612  0.250  0.078  1.0
  O  O14  1  0.888  0.750  0.578  1.0
  O  O15  1  0.938  0.250  0.069  1.0
  F  F16  1  0.209  0.250  0.914  1.0
  F  F17  1  0.291  0.750  0.414  1.0
  F  F18  1  0.709  0.250  0.586  1.0
  F  F19  1  0.791  0.750  0.086  1.0
[/CIF]
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