The material described by Li4V2OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms 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, and edges with four equivalent V(1)OF5 octahedra. In the second Li site, Li(2) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(5) atoms 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, and edges with four equivalent V(1)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(4), and two equivalent F(5) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, 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 54-63°. In the fourth Li site, Li(4) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, 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 55-61°. 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(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), and two equivalent V(1) atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent F(3)Li2V2 trigonal pyramids and corners with three equivalent F(2)Li2V2 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one V(1) atom. In the second F site, F(2) is bonded to one Li(2), one Li(4), and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one F(3)Li2V2 trigonal pyramid, corners with three equivalent O(1)Li2V2 trigonal pyramids, and  an edgeedge with one F(3)Li2V2 trigonal pyramid. In the third F site, F(3) is bonded to one Li(1), one Li(4), and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one F(2)Li2V2 trigonal pyramid, corners with two equivalent O(1)Li2V2 trigonal pyramids, and  an edgeedge with one F(2)Li2V2 trigonal pyramid. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent V(1) atoms. In the fifth F site, F(5) 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 Crystallographic Information File (CIF) [CIF]
data_Li4V2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.997
_cell_length_c   5.935
_cell_angle_alpha   60.576
_cell_angle_beta   60.576
_cell_angle_gamma   61.732
_symmetry_Int_Tables_number   1
_cell_volume   154.169
_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  0.502  0.502  0.999  1.0
  Li  Li1  1  0.507  0.507  0.491  1.0
  Li  Li2  1  0.874  0.874  0.891  1.0
  Li  Li3  1  0.118  0.118  0.125  1.0
  V  V4  1  0.509  0.991  0.486  1.0
  V  V5  1  0.991  0.509  0.486  1.0
  O  O6  1  0.748  0.748  0.290  1.0
  F  F7  1  0.256  0.724  0.262  1.0
  F  F8  1  0.724  0.256  0.262  1.0
  F  F9  1  0.256  0.256  0.721  1.0
  F  F10  1  0.257  0.257  0.251  1.0
  F  F11  1  0.743  0.743  0.747  1.0
  F  F12  1  0.749  0.270  0.746  1.0
  F  F13  1  0.270  0.749  0.746  1.0
[/CIF]
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The material described by Li4V2OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms 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, and edges with four equivalent V(1)OF5 octahedra. In the second Li site, Li(2) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(5) atoms 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, and edges with four equivalent V(1)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(4), and two equivalent F(5) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, 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 54-63°. In the fourth Li site, Li(4) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, 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 55-61°. 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(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), and two equivalent V(1) atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent F(3)Li2V2 trigonal pyramids and corners with three equivalent F(2)Li2V2 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one V(1) atom. In the second F site, F(2) is bonded to one Li(2), one Li(4), and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one F(3)Li2V2 trigonal pyramid, corners with three equivalent O(1)Li2V2 trigonal pyramids, and  an edgeedge with one F(3)Li2V2 trigonal pyramid. In the third F site, F(3) is bonded to one Li(1), one Li(4), and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one F(2)Li2V2 trigonal pyramid, corners with two equivalent O(1)Li2V2 trigonal pyramids, and  an edgeedge with one F(2)Li2V2 trigonal pyramid. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent V(1) atoms. In the fifth F site, F(5) 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 Crystallographic Information File (CIF) [CIF]
data_Li4V2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.997
_cell_length_c   5.935
_cell_angle_alpha   60.576
_cell_angle_beta   60.576
_cell_angle_gamma   61.732
_symmetry_Int_Tables_number   1
_cell_volume   154.169
_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  0.502  0.502  0.999  1.0
  Li  Li1  1  0.507  0.507  0.491  1.0
  Li  Li2  1  0.874  0.874  0.891  1.0
  Li  Li3  1  0.118  0.118  0.125  1.0
  V  V4  1  0.509  0.991  0.486  1.0
  V  V5  1  0.991  0.509  0.486  1.0
  O  O6  1  0.748  0.748  0.290  1.0
  F  F7  1  0.256  0.724  0.262  1.0
  F  F8  1  0.724  0.256  0.262  1.0
  F  F9  1  0.256  0.256  0.721  1.0
  F  F10  1  0.257  0.257  0.251  1.0
  F  F11  1  0.743  0.743  0.747  1.0
  F  F12  1  0.749  0.270  0.746  1.0
  F  F13  1  0.270  0.749  0.746  1.0
[/CIF]
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