The compound described by Li3V3O5F3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(7), one F(4), and one F(5) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra,  a cornercorner with one V(6)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(5)O4F2 octahedra, and corners with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded to one O(8), one O(9), one F(3), and one F(6) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one V(2)O3F3 octahedra,  a cornercorner with one V(5)O4F2 octahedra,  a cornercorner with one V(4)O5F octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, corners with two equivalent V(6)O4F2 octahedra, and corners with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(6), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra,  a cornercorner with one V(6)O4F2 octahedra,  a cornercorner with one V(4)O5F octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(5)O4F2 octahedra, and corners with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-66°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), and one F(2) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one V(2)O3F3 octahedra,  a cornercorner with one V(5)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, corners with two equivalent V(6)O4F2 octahedra, and corners with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the fifth Li site, Li(5) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(5) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent V(4)O5F octahedra. In the sixth Li site, Li(6) is bonded to one O(2), one O(6), one O(8), one F(2), one F(4), and one F(6) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent V(1)O5F octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one F(6) atom to form VO5F octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent Li(6)O3F3 octahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(3), one F(1), one F(4), and one F(6) atom to form VO3F3 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(5)O4F2 octahedra. In the third V site, V(3) is bonded to one O(2), one O(4), one O(9), one F(2), one F(3), and one F(5) atom to form VO3F3 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(6)O4F2 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(7), one O(9), and one F(5) atom to form VO5F octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent Li(5)O3F3 octahedra. In the fifth V site, V(5) is bonded to one O(10), one O(3), one O(5), one O(8), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(2)O3F3 octahedra. In the sixth V site, V(6) is bonded to one O(4), one O(6), one O(7), one O(9), one F(2), and one F(3) atom to form VO4F2 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(3)O3F3 octahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(4), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one V(3), and one V(6) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one V(1), and one V(6) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one V(4), and one V(6) atom to form a mixture of corner and edge-sharing OLi2V2 tetrahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(6), one V(1), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(2), one V(3), one V(4), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the tenth O site, O(10) is bonded to one Li(1), one V(1), one V(2), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one V(2), and one V(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one V(3), and one V(6) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one V(3), and one V(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), one V(2), and one V(5) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one V(3), and one V(4) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   6.062
_cell_length_c   5.989
_cell_angle_alpha   59.913
_cell_angle_beta   61.053
_cell_angle_gamma   61.263
_symmetry_Int_Tables_number   1
_cell_volume   153.544
_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  0.372  0.386  0.381  1.0
  F  F1  1  0.875  0.870  0.867  1.0
  F  F2  1  0.395  0.879  0.863  1.0
  Li  Li3  1  0.986  0.025  0.007  1.0
  Li  Li4  1  0.251  0.234  0.246  1.0
  Li  Li5  1  0.630  0.623  0.127  1.0
  O  O6  1  0.847  0.377  0.399  1.0
  O  O7  1  0.396  0.370  0.833  1.0
  O  O8  1  0.391  0.830  0.420  1.0
  O  O9  1  0.847  0.429  0.846  1.0
  O  O10  1  0.858  0.868  0.414  1.0
  V  V11  1  0.643  0.604  0.609  1.0
  V  V12  1  0.636  0.130  0.612  1.0
  V  V13  1  0.124  0.626  0.627  1.0
[/CIF]
.
The compound described by Li3V3O5F3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(7), one F(4), and one F(5) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra,  a cornercorner with one V(6)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(5)O4F2 octahedra, and corners with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded to one O(8), one O(9), one F(3), and one F(6) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one V(2)O3F3 octahedra,  a cornercorner with one V(5)O4F2 octahedra,  a cornercorner with one V(4)O5F octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, corners with two equivalent V(6)O4F2 octahedra, and corners with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(6), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(5)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra,  a cornercorner with one V(6)O4F2 octahedra,  a cornercorner with one V(4)O5F octahedra, corners with two equivalent Li(6)O3F3 octahedra, corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(5)O4F2 octahedra, and corners with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-66°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), and one F(2) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(6)O3F3 octahedra,  a cornercorner with one V(2)O3F3 octahedra,  a cornercorner with one V(5)O4F2 octahedra,  a cornercorner with one V(1)O5F octahedra, corners with two equivalent Li(5)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, corners with two equivalent V(6)O4F2 octahedra, and corners with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the fifth Li site, Li(5) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(5) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent V(4)O5F octahedra. In the sixth Li site, Li(6) is bonded to one O(2), one O(6), one O(8), one F(2), one F(4), and one F(6) atom to form LiO3F3 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent V(1)O5F octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one F(6) atom to form VO5F octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent Li(6)O3F3 octahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(3), one F(1), one F(4), and one F(6) atom to form VO3F3 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(5)O4F2 octahedra. In the third V site, V(3) is bonded to one O(2), one O(4), one O(9), one F(2), one F(3), and one F(5) atom to form VO3F3 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(6)O4F2 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(7), one O(9), and one F(5) atom to form VO5F octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one V(2)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra,  an edgeedge with one V(5)O4F2 octahedra,  an edgeedge with one V(6)O4F2 octahedra, and edges with two equivalent Li(5)O3F3 octahedra. In the fifth V site, V(5) is bonded to one O(10), one O(3), one O(5), one O(8), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(2)O3F3 octahedra. In the sixth V site, V(6) is bonded to one O(4), one O(6), one O(7), one O(9), one F(2), and one F(3) atom to form VO4F2 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(5)O3F3 octahedra,  an edgeedge with one Li(6)O3F3 octahedra,  an edgeedge with one V(1)O5F octahedra,  an edgeedge with one V(4)O5F octahedra, and edges with two equivalent V(3)O3F3 octahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(4), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one V(3), and one V(6) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one V(1), and one V(6) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one V(4), and one V(6) atom to form a mixture of corner and edge-sharing OLi2V2 tetrahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(6), one V(1), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(2), one V(3), one V(4), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the tenth O site, O(10) is bonded to one Li(1), one V(1), one V(2), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one V(2), and one V(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one V(3), and one V(6) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one V(3), and one V(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), one V(2), and one V(5) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one V(3), and one V(4) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   6.062
_cell_length_c   5.989
_cell_angle_alpha   59.913
_cell_angle_beta   61.053
_cell_angle_gamma   61.263
_symmetry_Int_Tables_number   1
_cell_volume   153.544
_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  0.372  0.386  0.381  1.0
  F  F1  1  0.875  0.870  0.867  1.0
  F  F2  1  0.395  0.879  0.863  1.0
  Li  Li3  1  0.986  0.025  0.007  1.0
  Li  Li4  1  0.251  0.234  0.246  1.0
  Li  Li5  1  0.630  0.623  0.127  1.0
  O  O6  1  0.847  0.377  0.399  1.0
  O  O7  1  0.396  0.370  0.833  1.0
  O  O8  1  0.391  0.830  0.420  1.0
  O  O9  1  0.847  0.429  0.846  1.0
  O  O10  1  0.858  0.868  0.414  1.0
  V  V11  1  0.643  0.604  0.609  1.0
  V  V12  1  0.636  0.130  0.612  1.0
  V  V13  1  0.124  0.626  0.627  1.0
[/CIF]
.