The structure described by LiV2O3F crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one V(4)O5F octahedra, corners with two equivalent V(1)O5F octahedra, corners with three equivalent V(2)O5F octahedra, corners with four equivalent V(3)O5F octahedra, and  a cornercorner with one Li(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(5), and one F(3) atom to form LiO3F tetrahedra that share  a cornercorner with one V(1)O5F octahedra, corners with two equivalent V(4)O5F octahedra, corners with three equivalent V(2)O5F octahedra, corners with four equivalent V(3)O5F octahedra, and  a cornercorner with one Li(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), four equivalent O(1), and one F(3) atom to form VO5F octahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O2F2 tetrahedra, edges with two equivalent V(2)O5F octahedra, and edges with four equivalent V(3)O5F octahedra. In the second V site, V(2) is bonded to one O(3), two equivalent O(1), two equivalent O(5), and one F(2) atom to form VO5F octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(2)O3F tetrahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with four equivalent V(3)O5F octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form VO5F octahedra that share corners with two equivalent V(3)O5F octahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(2)O3F tetrahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, edges with two equivalent V(2)O5F octahedra, and edges with three equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth V site, V(4) is bonded to one O(4), four equivalent O(5), and one F(1) atom to form VO5F octahedra that share corners with two equivalent Li(1)O2F2 tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, edges with two equivalent V(2)O5F octahedra, and edges with four equivalent V(3)O5F octahedra. There are five inequivalent O sites. In the first O site, O(5) is bonded to one Li(2), one V(2), one V(3), and one V(4) atom to form distorted OLiV3 trigonal pyramids that share  a cornercorner with one O(2)V5 square pyramid, corners with three equivalent O(1)LiV3 tetrahedra,  a cornercorner with one O(3)LiV3 trigonal pyramid, corners with three equivalent O(5)LiV3 trigonal pyramids,  an edgeedge with one O(4)V5 square pyramid,  an edgeedge with one O(3)LiV3 trigonal pyramid, and  an edgeedge with one O(5)LiV3 trigonal pyramid. In the second O site, O(1) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form OLiV3 tetrahedra that share  a cornercorner with one O(4)V5 square pyramid, corners with three equivalent O(1)LiV3 tetrahedra, corners with two equivalent O(3)LiV3 trigonal pyramids, corners with three equivalent O(5)LiV3 trigonal pyramids,  an edgeedge with one O(2)V5 square pyramid, and  an edgeedge with one O(1)LiV3 tetrahedra. In the third O site, O(2) is bonded to one V(1) and four equivalent V(3) atoms to form OV5 square pyramids that share corners with four equivalent O(3)LiV3 trigonal pyramids, corners with four equivalent O(5)LiV3 trigonal pyramids, edges with two equivalent O(4)V5 square pyramids, and edges with four equivalent O(1)LiV3 tetrahedra. In the fourth O site, O(3) is bonded to one Li(2), one V(2), and two equivalent V(3) atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent O(2)V5 square pyramids, corners with four equivalent O(1)LiV3 tetrahedra, corners with two equivalent O(5)LiV3 trigonal pyramids,  an edgeedge with one O(4)V5 square pyramid, and edges with two equivalent O(5)LiV3 trigonal pyramids. In the fifth O site, O(4) is bonded to one V(4) and four equivalent V(3) atoms to form OV5 square pyramids that share corners with four equivalent O(1)LiV3 tetrahedra, edges with two equivalent O(2)V5 square pyramids, edges with two equivalent O(3)LiV3 trigonal pyramids, and edges with four equivalent O(5)LiV3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(1) atom. is represented by the CIF file [CIF]
data_LiV2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.004
_cell_length_b   8.004
_cell_length_c   8.004
_cell_angle_alpha   135.208
_cell_angle_beta   115.476
_cell_angle_gamma   81.964
_symmetry_Int_Tables_number   1
_cell_volume   314.882
_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  0.271  0.379  0.892  1.0
  Li  Li1  1  0.513  0.621  0.892  1.0
  Li  Li2  1  0.991  0.875  0.116  1.0
  Li  Li3  1  0.240  0.125  0.116  1.0
  V  V4  1  0.491  0.000  0.491  1.0
  V  V5  1  0.237  0.750  0.487  1.0
  V  V6  1  0.737  0.250  0.487  1.0
  V  V7  1  0.625  0.619  0.493  1.0
  V  V8  1  0.874  0.868  0.493  1.0
  V  V9  1  0.874  0.381  0.006  1.0
  V  V10  1  0.625  0.132  0.006  1.0
  V  V11  1  0.013  0.500  0.513  1.0
  O  O12  1  0.392  0.653  0.295  1.0
  O  O13  1  0.642  0.903  0.295  1.0
  O  O14  1  0.392  0.097  0.739  1.0
  O  O15  1  0.642  0.347  0.739  1.0
  O  O16  1  0.744  0.000  0.744  1.0
  O  O17  1  0.990  0.735  0.255  1.0
  O  O18  1  0.520  0.265  0.255  1.0
  O  O19  1  0.762  0.500  0.262  1.0
  O  O20  1  0.860  0.153  0.260  1.0
  O  O21  1  0.860  0.600  0.707  1.0
  O  O22  1  0.107  0.400  0.260  1.0
  O  O23  1  0.107  0.847  0.707  1.0
  F  F24  1  0.252  0.500  0.752  1.0
  F  F25  1  0.497  0.755  0.742  1.0
  F  F26  1  0.987  0.245  0.742  1.0
  F  F27  1  0.252  0.000  0.252  1.0
[/CIF]
.
The structure described by LiV2O3F crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one V(4)O5F octahedra, corners with two equivalent V(1)O5F octahedra, corners with three equivalent V(2)O5F octahedra, corners with four equivalent V(3)O5F octahedra, and  a cornercorner with one Li(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(5), and one F(3) atom to form LiO3F tetrahedra that share  a cornercorner with one V(1)O5F octahedra, corners with two equivalent V(4)O5F octahedra, corners with three equivalent V(2)O5F octahedra, corners with four equivalent V(3)O5F octahedra, and  a cornercorner with one Li(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), four equivalent O(1), and one F(3) atom to form VO5F octahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O2F2 tetrahedra, edges with two equivalent V(2)O5F octahedra, and edges with four equivalent V(3)O5F octahedra. In the second V site, V(2) is bonded to one O(3), two equivalent O(1), two equivalent O(5), and one F(2) atom to form VO5F octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(2)O3F tetrahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with four equivalent V(3)O5F octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form VO5F octahedra that share corners with two equivalent V(3)O5F octahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(2)O3F tetrahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, edges with two equivalent V(2)O5F octahedra, and edges with three equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth V site, V(4) is bonded to one O(4), four equivalent O(5), and one F(1) atom to form VO5F octahedra that share corners with two equivalent Li(1)O2F2 tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, edges with two equivalent V(2)O5F octahedra, and edges with four equivalent V(3)O5F octahedra. There are five inequivalent O sites. In the first O site, O(5) is bonded to one Li(2), one V(2), one V(3), and one V(4) atom to form distorted OLiV3 trigonal pyramids that share  a cornercorner with one O(2)V5 square pyramid, corners with three equivalent O(1)LiV3 tetrahedra,  a cornercorner with one O(3)LiV3 trigonal pyramid, corners with three equivalent O(5)LiV3 trigonal pyramids,  an edgeedge with one O(4)V5 square pyramid,  an edgeedge with one O(3)LiV3 trigonal pyramid, and  an edgeedge with one O(5)LiV3 trigonal pyramid. In the second O site, O(1) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form OLiV3 tetrahedra that share  a cornercorner with one O(4)V5 square pyramid, corners with three equivalent O(1)LiV3 tetrahedra, corners with two equivalent O(3)LiV3 trigonal pyramids, corners with three equivalent O(5)LiV3 trigonal pyramids,  an edgeedge with one O(2)V5 square pyramid, and  an edgeedge with one O(1)LiV3 tetrahedra. In the third O site, O(2) is bonded to one V(1) and four equivalent V(3) atoms to form OV5 square pyramids that share corners with four equivalent O(3)LiV3 trigonal pyramids, corners with four equivalent O(5)LiV3 trigonal pyramids, edges with two equivalent O(4)V5 square pyramids, and edges with four equivalent O(1)LiV3 tetrahedra. In the fourth O site, O(3) is bonded to one Li(2), one V(2), and two equivalent V(3) atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent O(2)V5 square pyramids, corners with four equivalent O(1)LiV3 tetrahedra, corners with two equivalent O(5)LiV3 trigonal pyramids,  an edgeedge with one O(4)V5 square pyramid, and edges with two equivalent O(5)LiV3 trigonal pyramids. In the fifth O site, O(4) is bonded to one V(4) and four equivalent V(3) atoms to form OV5 square pyramids that share corners with four equivalent O(1)LiV3 tetrahedra, edges with two equivalent O(2)V5 square pyramids, edges with two equivalent O(3)LiV3 trigonal pyramids, and edges with four equivalent O(5)LiV3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(1) atom. is represented by the CIF file [CIF]
data_LiV2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.004
_cell_length_b   8.004
_cell_length_c   8.004
_cell_angle_alpha   135.208
_cell_angle_beta   115.476
_cell_angle_gamma   81.964
_symmetry_Int_Tables_number   1
_cell_volume   314.882
_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  0.271  0.379  0.892  1.0
  Li  Li1  1  0.513  0.621  0.892  1.0
  Li  Li2  1  0.991  0.875  0.116  1.0
  Li  Li3  1  0.240  0.125  0.116  1.0
  V  V4  1  0.491  0.000  0.491  1.0
  V  V5  1  0.237  0.750  0.487  1.0
  V  V6  1  0.737  0.250  0.487  1.0
  V  V7  1  0.625  0.619  0.493  1.0
  V  V8  1  0.874  0.868  0.493  1.0
  V  V9  1  0.874  0.381  0.006  1.0
  V  V10  1  0.625  0.132  0.006  1.0
  V  V11  1  0.013  0.500  0.513  1.0
  O  O12  1  0.392  0.653  0.295  1.0
  O  O13  1  0.642  0.903  0.295  1.0
  O  O14  1  0.392  0.097  0.739  1.0
  O  O15  1  0.642  0.347  0.739  1.0
  O  O16  1  0.744  0.000  0.744  1.0
  O  O17  1  0.990  0.735  0.255  1.0
  O  O18  1  0.520  0.265  0.255  1.0
  O  O19  1  0.762  0.500  0.262  1.0
  O  O20  1  0.860  0.153  0.260  1.0
  O  O21  1  0.860  0.600  0.707  1.0
  O  O22  1  0.107  0.400  0.260  1.0
  O  O23  1  0.107  0.847  0.707  1.0
  F  F24  1  0.252  0.500  0.752  1.0
  F  F25  1  0.497  0.755  0.742  1.0
  F  F26  1  0.987  0.245  0.742  1.0
  F  F27  1  0.252  0.000  0.252  1.0
[/CIF]
.