The crystal structure described by Li3V2OF7 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(4) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(2)OF5 octahedra and corners with six equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Li site, Li(2) is bonded to one O(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiOF5 octahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, and edges with four equivalent V(1)OF5 octahedra. In the third Li site, Li(3) is bonded to one F(2), one F(3), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(2)OF5 octahedra and corners with six equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent V(1)OF5 octahedra. O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. 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) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(3) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li3V2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.907
_cell_length_b   5.911
_cell_length_c   5.933
_cell_angle_alpha   118.203
_cell_angle_beta   118.161
_cell_angle_gamma   63.042
_symmetry_Int_Tables_number   1
_cell_volume   153.720
_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  0.249  0.771  1.0
  F  F1  1  0.754  0.754  0.784  1.0
  F  F2  1  0.751  0.751  0.237  1.0
  F  F3  1  0.228  0.734  0.241  1.0
  F  F4  1  0.735  0.228  0.241  1.0
  F  F5  1  0.273  0.764  0.744  1.0
  F  F6  1  0.764  0.274  0.744  1.0
  Li  Li7  1  0.121  0.121  0.373  1.0
  Li  Li8  1  0.493  0.492  0.495  1.0
  Li  Li9  1  0.887  0.888  0.630  1.0
  O  O10  1  0.247  0.248  0.214  1.0
  V  V11  1  0.009  0.490  0.013  1.0
  V  V12  1  0.490  0.009  0.014  1.0
[/CIF]
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The crystal structure described by Li3V2OF7 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(4) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(2)OF5 octahedra and corners with six equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Li site, Li(2) is bonded to one O(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiOF5 octahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, and edges with four equivalent V(1)OF5 octahedra. In the third Li site, Li(3) is bonded to one F(2), one F(3), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(2)OF5 octahedra and corners with six equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent V(1)OF5 octahedra. O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. 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) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(3) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li3V2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.907
_cell_length_b   5.911
_cell_length_c   5.933
_cell_angle_alpha   118.203
_cell_angle_beta   118.161
_cell_angle_gamma   63.042
_symmetry_Int_Tables_number   1
_cell_volume   153.720
_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  0.249  0.771  1.0
  F  F1  1  0.754  0.754  0.784  1.0
  F  F2  1  0.751  0.751  0.237  1.0
  F  F3  1  0.228  0.734  0.241  1.0
  F  F4  1  0.735  0.228  0.241  1.0
  F  F5  1  0.273  0.764  0.744  1.0
  F  F6  1  0.764  0.274  0.744  1.0
  Li  Li7  1  0.121  0.121  0.373  1.0
  Li  Li8  1  0.493  0.492  0.495  1.0
  Li  Li9  1  0.887  0.888  0.630  1.0
  O  O10  1  0.247  0.248  0.214  1.0
  V  V11  1  0.009  0.490  0.013  1.0
  V  V12  1  0.490  0.009  0.014  1.0
[/CIF]
.