The material structure described by LiV2O3F is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with two equivalent V(1)O5F octahedra, corners with four equivalent V(2)O4F2 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 61-71°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form VO5F octahedra that share corners with four equivalent V(2)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, edges with two equivalent V(2)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, and edges with two equivalent Li(1)O3F trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-55°. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(2)O4F2 octahedra, corners with four equivalent V(1)O5F octahedra, corners with four equivalent Li(1)O3F trigonal pyramids, edges with two equivalent V(1)O5F octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form corner-sharing OLiV3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. 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   4.950
_cell_length_b   5.929
_cell_length_c   10.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.169
_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  0.958  0.254  0.590  1.0
  Li  Li1  1  0.458  0.754  0.910  1.0
  Li  Li2  1  0.542  0.254  0.090  1.0
  Li  Li3  1  0.042  0.754  0.410  1.0
  V  V4  1  0.516  0.510  0.515  1.0
  V  V5  1  0.484  0.010  0.485  1.0
  V  V6  1  0.013  0.738  0.727  1.0
  V  V7  1  0.513  0.238  0.773  1.0
  V  V8  1  0.984  0.510  0.015  1.0
  V  V9  1  0.016  0.010  0.985  1.0
  V  V10  1  0.487  0.738  0.227  1.0
  V  V11  1  0.987  0.238  0.273  1.0
  O  O12  1  0.253  0.752  0.574  1.0
  O  O13  1  0.327  0.251  0.596  1.0
  O  O14  1  0.754  0.495  0.673  1.0
  O  O15  1  0.254  0.995  0.827  1.0
  O  O16  1  0.827  0.751  0.904  1.0
  O  O17  1  0.753  0.252  0.926  1.0
  O  O18  1  0.247  0.752  0.074  1.0
  O  O19  1  0.173  0.251  0.096  1.0
  O  O20  1  0.746  0.495  0.173  1.0
  O  O21  1  0.246  0.995  0.327  1.0
  O  O22  1  0.673  0.751  0.404  1.0
  O  O23  1  0.747  0.252  0.426  1.0
  F  F24  1  0.757  1.000  0.662  1.0
  F  F25  1  0.257  0.500  0.838  1.0
  F  F26  1  0.743  1.000  0.162  1.0
  F  F27  1  0.243  0.500  0.338  1.0
[/CIF]
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The material structure described by LiV2O3F is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with two equivalent V(1)O5F octahedra, corners with four equivalent V(2)O4F2 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 61-71°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form VO5F octahedra that share corners with four equivalent V(2)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, edges with two equivalent V(2)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, and edges with two equivalent Li(1)O3F trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-55°. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(2)O4F2 octahedra, corners with four equivalent V(1)O5F octahedra, corners with four equivalent Li(1)O3F trigonal pyramids, edges with two equivalent V(1)O5F octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form corner-sharing OLiV3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. 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   4.950
_cell_length_b   5.929
_cell_length_c   10.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.169
_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  0.958  0.254  0.590  1.0
  Li  Li1  1  0.458  0.754  0.910  1.0
  Li  Li2  1  0.542  0.254  0.090  1.0
  Li  Li3  1  0.042  0.754  0.410  1.0
  V  V4  1  0.516  0.510  0.515  1.0
  V  V5  1  0.484  0.010  0.485  1.0
  V  V6  1  0.013  0.738  0.727  1.0
  V  V7  1  0.513  0.238  0.773  1.0
  V  V8  1  0.984  0.510  0.015  1.0
  V  V9  1  0.016  0.010  0.985  1.0
  V  V10  1  0.487  0.738  0.227  1.0
  V  V11  1  0.987  0.238  0.273  1.0
  O  O12  1  0.253  0.752  0.574  1.0
  O  O13  1  0.327  0.251  0.596  1.0
  O  O14  1  0.754  0.495  0.673  1.0
  O  O15  1  0.254  0.995  0.827  1.0
  O  O16  1  0.827  0.751  0.904  1.0
  O  O17  1  0.753  0.252  0.926  1.0
  O  O18  1  0.247  0.752  0.074  1.0
  O  O19  1  0.173  0.251  0.096  1.0
  O  O20  1  0.746  0.495  0.173  1.0
  O  O21  1  0.246  0.995  0.327  1.0
  O  O22  1  0.673  0.751  0.404  1.0
  O  O23  1  0.747  0.252  0.426  1.0
  F  F24  1  0.757  1.000  0.662  1.0
  F  F25  1  0.257  0.500  0.838  1.0
  F  F26  1  0.743  1.000  0.162  1.0
  F  F27  1  0.243  0.500  0.338  1.0
[/CIF]
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