The material structure described by Li3V(OF)2 is alpha Po-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with six equivalent V(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with six equivalent O(1)Li4V2 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with eight equivalent F(1)Li5V octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to one Li(1), four equivalent Li(2), and one V(1) atom to form FLi5V octahedra that share corners with six equivalent F(1)Li5V octahedra, edges with four equivalent F(1)Li5V octahedra, and edges with eight equivalent O(1)Li4V2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.937
_cell_length_b   5.174
_cell_length_c   5.174
_cell_angle_alpha   110.696
_cell_angle_beta   90.000
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   73.534
_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
  F  F0  1  0.002  0.751  0.248  1.0
  F  F1  1  0.001  0.247  0.753  1.0
  Li  Li2  1  0.001  0.500  0.501  1.0
  Li  Li3  1  0.502  0.499  0.000  1.0
  Li  Li4  1  0.502  1.000  0.501  1.0
  O  O5  1  0.502  0.233  0.234  1.0
  O  O6  1  0.502  0.766  0.768  1.0
  V  V7  1  0.002  0.999  0.001  1.0
[/CIF]
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The material structure described by Li3V(OF)2 is alpha Po-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with six equivalent V(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with six equivalent O(1)Li4V2 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with eight equivalent F(1)Li5V octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to one Li(1), four equivalent Li(2), and one V(1) atom to form FLi5V octahedra that share corners with six equivalent F(1)Li5V octahedra, edges with four equivalent F(1)Li5V octahedra, and edges with eight equivalent O(1)Li4V2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.937
_cell_length_b   5.174
_cell_length_c   5.174
_cell_angle_alpha   110.696
_cell_angle_beta   90.000
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   73.534
_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
  F  F0  1  0.002  0.751  0.248  1.0
  F  F1  1  0.001  0.247  0.753  1.0
  Li  Li2  1  0.001  0.500  0.501  1.0
  Li  Li3  1  0.502  0.499  0.000  1.0
  Li  Li4  1  0.502  1.000  0.501  1.0
  O  O5  1  0.502  0.233  0.234  1.0
  O  O6  1  0.502  0.766  0.768  1.0
  V  V7  1  0.002  0.999  0.001  1.0
[/CIF]
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