The material described by Li4V2OF7 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom to form LiOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(5), one F(6), and one F(7) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent V(1)OF5 octahedra, and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent V(1)OF5 octahedra, and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form VOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. In the second V site, V(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form VOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent V(1)OF5 octahedra. O(1) is bonded to one Li(2), one Li(3), one V(1), and one V(2) atom to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent F(1)Li3V trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(4), and one V(2) atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent O(1)Li2V2 trigonal pyramids. 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(4), and one V(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(2) atom. In the seventh F site, F(7) 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 file [CIF]
data_Li4V2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   6.033
_cell_length_c   6.036
_cell_angle_alpha   61.529
_cell_angle_beta   60.680
_cell_angle_gamma   60.471
_symmetry_Int_Tables_number   1
_cell_volume   157.563
_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  0.733  0.280  0.748  1.0
  F  F1  1  0.744  0.731  0.281  1.0
  F  F2  1  0.275  0.735  0.759  1.0
  F  F3  1  0.749  0.739  0.755  1.0
  F  F4  1  0.258  0.260  0.249  1.0
  F  F5  1  0.257  0.732  0.238  1.0
  F  F6  1  0.248  0.269  0.724  1.0
  Li  Li7  1  0.003  0.500  0.496  1.0
  Li  Li8  1  0.515  0.487  0.490  1.0
  Li  Li9  1  0.106  0.140  0.114  1.0
  Li  Li10  1  0.875  0.874  0.895  1.0
  O  O11  1  0.715  0.262  0.240  1.0
  V  V12  1  0.507  0.003  0.500  1.0
  V  V13  1  0.516  0.489  0.011  1.0
[/CIF]
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The material described by Li4V2OF7 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom to form LiOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(5), one F(6), and one F(7) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent V(1)OF5 octahedra, and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent V(1)OF5 octahedra, and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form VOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. In the second V site, V(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form VOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent V(1)OF5 octahedra. O(1) is bonded to one Li(2), one Li(3), one V(1), and one V(2) atom to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent F(1)Li3V trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(4), and one V(2) atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent O(1)Li2V2 trigonal pyramids. 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(4), and one V(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(2) atom. In the seventh F site, F(7) 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 file [CIF]
data_Li4V2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   6.033
_cell_length_c   6.036
_cell_angle_alpha   61.529
_cell_angle_beta   60.680
_cell_angle_gamma   60.471
_symmetry_Int_Tables_number   1
_cell_volume   157.563
_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  0.733  0.280  0.748  1.0
  F  F1  1  0.744  0.731  0.281  1.0
  F  F2  1  0.275  0.735  0.759  1.0
  F  F3  1  0.749  0.739  0.755  1.0
  F  F4  1  0.258  0.260  0.249  1.0
  F  F5  1  0.257  0.732  0.238  1.0
  F  F6  1  0.248  0.269  0.724  1.0
  Li  Li7  1  0.003  0.500  0.496  1.0
  Li  Li8  1  0.515  0.487  0.490  1.0
  Li  Li9  1  0.106  0.140  0.114  1.0
  Li  Li10  1  0.875  0.874  0.895  1.0
  O  O11  1  0.715  0.262  0.240  1.0
  V  V12  1  0.507  0.003  0.500  1.0
  V  V13  1  0.516  0.489  0.011  1.0
[/CIF]
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