The material structure described by Li2V3(OF)4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(6) atoms to form distorted LiF6 octahedra that share corners with four equivalent V(2)O3F3 octahedra, edges with two equivalent Li(3)F6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(1), and two equivalent F(6) atoms to form distorted LiF6 octahedra that share corners with four equivalent V(2)O3F3 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Li(3)F6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third V site, V(3) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth V site, V(4) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(4), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(4)LiV3 tetrahedra, edges with two equivalent O(2)Li2V3 square pyramids, edges with two equivalent O(4)LiV3 tetrahedra, and edges with two equivalent O(3)LiV3 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one V(3), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(4)LiV3 tetrahedra, edges with two equivalent O(1)Li2V3 square pyramids, edges with two equivalent O(4)LiV3 tetrahedra, and edges with two equivalent O(3)LiV3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one V(4) atom to form OLiV3 trigonal pyramids that share corners with three equivalent O(4)LiV3 tetrahedra, corners with two equivalent O(3)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(2)Li2V3 square pyramid, and  an edgeedge with one O(4)LiV3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one V(2), one V(3), and one V(4) atom to form distorted OLiV3 tetrahedra that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(2)Li2V3 square pyramid, corners with two equivalent O(4)LiV3 tetrahedra, corners with three equivalent O(3)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(2)Li2V3 square pyramid, and  an edgeedge with one O(3)LiV3 trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(3) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent V(2) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2V3(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.057
_cell_length_b   5.010
_cell_length_c   9.787
_cell_angle_alpha   88.057
_cell_angle_beta   89.988
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   149.782
_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  0.250  0.830  0.239  1.0
  F  F1  1  0.750  0.771  0.949  1.0
  F  F2  1  0.750  0.336  0.279  1.0
  F  F3  1  0.250  0.168  0.023  1.0
  Li  Li4  1  0.250  0.936  0.541  1.0
  Li  Li5  1  0.750  0.032  0.141  1.0
  O  O6  1  0.750  0.709  0.476  1.0
  O  O7  1  0.250  0.691  0.713  1.0
  O  O8  1  0.250  0.307  0.541  1.0
  O  O9  1  0.750  0.186  0.768  1.0
  V  V10  1  0.250  0.970  0.857  1.0
  V  V11  1  0.250  0.531  0.369  1.0
  V  V12  1  0.750  0.471  0.646  1.0
[/CIF]
.
The material structure described by Li2V3(OF)4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(6) atoms to form distorted LiF6 octahedra that share corners with four equivalent V(2)O3F3 octahedra, edges with two equivalent Li(3)F6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(1), and two equivalent F(6) atoms to form distorted LiF6 octahedra that share corners with four equivalent V(2)O3F3 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Li(3)F6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third V site, V(3) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth V site, V(4) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(4), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(4)LiV3 tetrahedra, edges with two equivalent O(2)Li2V3 square pyramids, edges with two equivalent O(4)LiV3 tetrahedra, and edges with two equivalent O(3)LiV3 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one V(3), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(4)LiV3 tetrahedra, edges with two equivalent O(1)Li2V3 square pyramids, edges with two equivalent O(4)LiV3 tetrahedra, and edges with two equivalent O(3)LiV3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one V(4) atom to form OLiV3 trigonal pyramids that share corners with three equivalent O(4)LiV3 tetrahedra, corners with two equivalent O(3)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(2)Li2V3 square pyramid, and  an edgeedge with one O(4)LiV3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one V(2), one V(3), and one V(4) atom to form distorted OLiV3 tetrahedra that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(2)Li2V3 square pyramid, corners with two equivalent O(4)LiV3 tetrahedra, corners with three equivalent O(3)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(2)Li2V3 square pyramid, and  an edgeedge with one O(3)LiV3 trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(3) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent V(2) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2V3(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.057
_cell_length_b   5.010
_cell_length_c   9.787
_cell_angle_alpha   88.057
_cell_angle_beta   89.988
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   149.782
_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  0.250  0.830  0.239  1.0
  F  F1  1  0.750  0.771  0.949  1.0
  F  F2  1  0.750  0.336  0.279  1.0
  F  F3  1  0.250  0.168  0.023  1.0
  Li  Li4  1  0.250  0.936  0.541  1.0
  Li  Li5  1  0.750  0.032  0.141  1.0
  O  O6  1  0.750  0.709  0.476  1.0
  O  O7  1  0.250  0.691  0.713  1.0
  O  O8  1  0.250  0.307  0.541  1.0
  O  O9  1  0.750  0.186  0.768  1.0
  V  V10  1  0.250  0.970  0.857  1.0
  V  V11  1  0.250  0.531  0.369  1.0
  V  V12  1  0.750  0.471  0.646  1.0
[/CIF]
.