The material structure described by Li2V3O3F5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one F(4), and one F(5) atom to form LiO2F2 tetrahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(3)O2F4 octahedra, and edges with two equivalent V(2)O3F3 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(3)O2F4 octahedra, and edges with two equivalent V(1)O3F3 octahedra. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(1)O3F3 octahedra, and edges with two equivalent V(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Li(1), one V(1), one V(2), 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(2), one V(1), one V(2), and one V(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(3) atom. is represented by the CIF card [CIF]
data_Li2V3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.933
_cell_length_c   5.935
_cell_angle_alpha   60.441
_cell_angle_beta   60.835
_cell_angle_gamma   62.022
_symmetry_Int_Tables_number   1
_cell_volume   150.316
_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
  Li  Li0  1  0.991  0.004  0.015  1.0
  Li  Li1  1  0.261  0.244  0.239  1.0
  V  V2  1  0.610  0.627  0.613  1.0
  V  V3  1  0.145  0.641  0.608  1.0
  V  V4  1  0.629  0.124  0.626  1.0
  O  O5  1  0.369  0.852  0.408  1.0
  O  O6  1  0.855  0.857  0.430  1.0
  O  O7  1  0.383  0.377  0.840  1.0
  F  F8  1  0.391  0.871  0.853  1.0
  F  F9  1  0.886  0.871  0.854  1.0
  F  F10  1  0.881  0.397  0.837  1.0
  F  F11  1  0.368  0.373  0.402  1.0
  F  F12  1  0.865  0.373  0.392  1.0
[/CIF]
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The material structure described by Li2V3O3F5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one F(4), and one F(5) atom to form LiO2F2 tetrahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(3)O2F4 octahedra, and edges with two equivalent V(2)O3F3 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(3)O2F4 octahedra, and edges with two equivalent V(1)O3F3 octahedra. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(1)O3F3 octahedra, and edges with two equivalent V(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Li(1), one V(1), one V(2), 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(2), one V(1), one V(2), and one V(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(3) atom. is represented by the CIF card [CIF]
data_Li2V3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.933
_cell_length_c   5.935
_cell_angle_alpha   60.441
_cell_angle_beta   60.835
_cell_angle_gamma   62.022
_symmetry_Int_Tables_number   1
_cell_volume   150.316
_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
  Li  Li0  1  0.991  0.004  0.015  1.0
  Li  Li1  1  0.261  0.244  0.239  1.0
  V  V2  1  0.610  0.627  0.613  1.0
  V  V3  1  0.145  0.641  0.608  1.0
  V  V4  1  0.629  0.124  0.626  1.0
  O  O5  1  0.369  0.852  0.408  1.0
  O  O6  1  0.855  0.857  0.430  1.0
  O  O7  1  0.383  0.377  0.840  1.0
  F  F8  1  0.391  0.871  0.853  1.0
  F  F9  1  0.886  0.871  0.854  1.0
  F  F10  1  0.881  0.397  0.837  1.0
  F  F11  1  0.368  0.373  0.402  1.0
  F  F12  1  0.865  0.373  0.392  1.0
[/CIF]
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