The material described by LiV2O3F is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with six equivalent V(2)O4F2 octahedra and corners with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form VO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(1)O5F octahedra, and edges with four equivalent V(2)O4F2 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_LiV2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.969
_cell_length_b   6.148
_cell_length_c   8.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.736
_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  0.022  0.750  0.643  1.0
  Li  Li1  1  0.522  0.750  0.857  1.0
  Li  Li2  1  0.478  0.250  0.143  1.0
  Li  Li3  1  0.978  0.250  0.357  1.0
  V  V4  1  0.743  0.250  0.740  1.0
  V  V5  1  0.243  0.250  0.760  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.000  1.0
  V  V8  1  0.757  0.750  0.240  1.0
  V  V9  1  0.257  0.750  0.260  1.0
  V  V10  1  0.500  0.000  0.500  1.0
  V  V11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.492  0.471  0.731  1.0
  O  O13  1  0.492  0.029  0.731  1.0
  O  O14  1  0.992  0.471  0.769  1.0
  O  O15  1  0.992  0.029  0.769  1.0
  O  O16  1  0.216  0.250  0.997  1.0
  O  O17  1  0.784  0.750  0.003  1.0
  O  O18  1  0.008  0.971  0.231  1.0
  O  O19  1  0.008  0.529  0.231  1.0
  O  O20  1  0.508  0.971  0.269  1.0
  O  O21  1  0.508  0.529  0.269  1.0
  O  O22  1  0.284  0.750  0.497  1.0
  O  O23  1  0.716  0.250  0.503  1.0
  F  F24  1  0.753  0.250  0.997  1.0
  F  F25  1  0.247  0.750  0.003  1.0
  F  F26  1  0.747  0.750  0.497  1.0
  F  F27  1  0.253  0.250  0.503  1.0
[/CIF]
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The material described by LiV2O3F is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with six equivalent V(2)O4F2 octahedra and corners with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form VO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(1)O5F octahedra, and edges with four equivalent V(2)O4F2 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_LiV2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.969
_cell_length_b   6.148
_cell_length_c   8.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.736
_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  0.022  0.750  0.643  1.0
  Li  Li1  1  0.522  0.750  0.857  1.0
  Li  Li2  1  0.478  0.250  0.143  1.0
  Li  Li3  1  0.978  0.250  0.357  1.0
  V  V4  1  0.743  0.250  0.740  1.0
  V  V5  1  0.243  0.250  0.760  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.000  1.0
  V  V8  1  0.757  0.750  0.240  1.0
  V  V9  1  0.257  0.750  0.260  1.0
  V  V10  1  0.500  0.000  0.500  1.0
  V  V11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.492  0.471  0.731  1.0
  O  O13  1  0.492  0.029  0.731  1.0
  O  O14  1  0.992  0.471  0.769  1.0
  O  O15  1  0.992  0.029  0.769  1.0
  O  O16  1  0.216  0.250  0.997  1.0
  O  O17  1  0.784  0.750  0.003  1.0
  O  O18  1  0.008  0.971  0.231  1.0
  O  O19  1  0.008  0.529  0.231  1.0
  O  O20  1  0.508  0.971  0.269  1.0
  O  O21  1  0.508  0.529  0.269  1.0
  O  O22  1  0.284  0.750  0.497  1.0
  O  O23  1  0.716  0.250  0.503  1.0
  F  F24  1  0.753  0.250  0.997  1.0
  F  F25  1  0.247  0.750  0.003  1.0
  F  F26  1  0.747  0.750  0.497  1.0
  F  F27  1  0.253  0.250  0.503  1.0
[/CIF]
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