The material described by Li3V3O5F3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(2)O4F2 octahedra, and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(2) atoms to form LiO4F2 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, edges with two equivalent Li(3)O3F3 octahedra, and edges with four equivalent V(1)O4F2 octahedra. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, edges with two equivalent Li(2)O4F2 octahedra, and edges with four equivalent V(1)O4F2 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form VO4 tetrahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(2)O4F2 octahedra, and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one V(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.973
_cell_length_c   5.973
_cell_angle_alpha   60.859
_cell_angle_beta   60.619
_cell_angle_gamma   60.624
_symmetry_Int_Tables_number   1
_cell_volume   150.399
_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  0.139  0.619  0.619  1.0
  F  F1  1  0.604  0.630  0.152  1.0
  F  F2  1  0.604  0.152  0.629  1.0
  Li  Li3  1  0.730  0.754  0.754  1.0
  Li  Li4  1  0.873  0.379  0.379  1.0
  Li  Li5  1  0.376  0.374  0.374  1.0
  O  O6  1  0.604  0.616  0.616  1.0
  O  O7  1  0.149  0.120  0.120  1.0
  O  O8  1  0.625  0.123  0.123  1.0
  O  O9  1  0.136  0.624  0.102  1.0
  O  O10  1  0.136  0.102  0.624  1.0
  V  V11  1  0.382  0.877  0.385  1.0
  V  V12  1  0.382  0.385  0.877  1.0
  V  V13  1  0.011  0.995  0.995  1.0
[/CIF]
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The material described by Li3V3O5F3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(2)O4F2 octahedra, and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(2) atoms to form LiO4F2 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, edges with two equivalent Li(3)O3F3 octahedra, and edges with four equivalent V(1)O4F2 octahedra. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, edges with two equivalent Li(2)O4F2 octahedra, and edges with four equivalent V(1)O4F2 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form VO4 tetrahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(2)O4F2 octahedra, and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one V(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.973
_cell_length_c   5.973
_cell_angle_alpha   60.859
_cell_angle_beta   60.619
_cell_angle_gamma   60.624
_symmetry_Int_Tables_number   1
_cell_volume   150.399
_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  0.139  0.619  0.619  1.0
  F  F1  1  0.604  0.630  0.152  1.0
  F  F2  1  0.604  0.152  0.629  1.0
  Li  Li3  1  0.730  0.754  0.754  1.0
  Li  Li4  1  0.873  0.379  0.379  1.0
  Li  Li5  1  0.376  0.374  0.374  1.0
  O  O6  1  0.604  0.616  0.616  1.0
  O  O7  1  0.149  0.120  0.120  1.0
  O  O8  1  0.625  0.123  0.123  1.0
  O  O9  1  0.136  0.624  0.102  1.0
  O  O10  1  0.136  0.102  0.624  1.0
  V  V11  1  0.382  0.877  0.385  1.0
  V  V12  1  0.382  0.385  0.877  1.0
  V  V13  1  0.011  0.995  0.995  1.0
[/CIF]
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