The material described by Li3V2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), and three equivalent F(2) atoms. In the second Li site, Li(2) is bonded to one O(2) and three equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Li(3)F4 tetrahedra, and corners with six equivalent Li(2)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Li site, Li(3) is bonded to one F(3) and three equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(2)OF3 tetrahedra and corners with six equivalent Li(3)F4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent V(2)O4F trigonal bipyramids, and edges with six equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(3), three equivalent O(1), and one F(2) atom to form distorted VO4F trigonal bipyramids that share corners with three equivalent V(1)O6 octahedra and corners with six equivalent V(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(2) atoms to form distorted OLiV3 tetrahedra that share  a cornercorner with one F(1)Li4 tetrahedra, corners with six equivalent O(1)LiV3 tetrahedra, corners with three equivalent O(3)V4 trigonal pyramids, and edges with three equivalent F(2)Li3V tetrahedra. In the second O site, O(2) is bonded to one Li(2) and three equivalent V(1) atoms to form OLiV3 tetrahedra that share corners with three equivalent F(3)Li4 tetrahedra, corners with six equivalent O(2)LiV3 tetrahedra, corners with three equivalent O(3)V4 trigonal pyramids, and edges with three equivalent O(3)V4 trigonal pyramids. In the third O site, O(3) is bonded to one V(2) and three equivalent V(1) atoms to form distorted OV4 trigonal pyramids that share  a cornercorner with one F(2)Li3V tetrahedra, corners with three equivalent O(1)LiV3 tetrahedra, corners with three equivalent O(2)LiV3 tetrahedra, corners with six equivalent O(3)V4 trigonal pyramids, and edges with three equivalent O(2)LiV3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Li(3) atoms to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiV3 tetrahedra, corners with three equivalent F(2)Li3V tetrahedra, corners with three equivalent F(3)Li4 tetrahedra, and corners with six equivalent F(1)Li4 tetrahedra. In the second F site, F(2) is bonded to three equivalent Li(1) and one V(2) atom to form distorted FLi3V tetrahedra that share corners with three equivalent F(1)Li4 tetrahedra, corners with six equivalent F(2)Li3V tetrahedra,  a cornercorner with one O(3)V4 trigonal pyramid, and edges with three equivalent O(1)LiV3 tetrahedra. In the third F site, F(3) is bonded to one Li(3) and three equivalent Li(2) atoms to form FLi4 tetrahedra that share corners with three equivalent O(2)LiV3 tetrahedra, corners with three equivalent F(1)Li4 tetrahedra, and corners with six equivalent F(3)Li4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.289
_cell_length_b   13.546
_cell_length_c   3.251
_cell_angle_alpha   97.288
_cell_angle_beta   58.399
_cell_angle_gamma   97.253
_symmetry_Int_Tables_number   1
_cell_volume   122.082
_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  0.141  0.424  0.135  1.0
  Li  Li1  1  0.265  0.784  0.260  1.0
  Li  Li2  1  0.869  0.604  0.867  1.0
  V  V3  1  0.998  0.995  0.002  1.0
  V  V4  1  0.739  0.222  0.748  1.0
  O  O5  1  0.083  0.251  0.072  1.0
  O  O6  1  0.314  0.933  0.317  1.0
  O  O7  1  0.692  0.079  0.690  1.0
  F  F8  1  0.189  0.566  0.180  1.0
  F  F9  1  0.797  0.391  0.800  1.0
  F  F10  1  0.919  0.746  0.921  1.0
[/CIF]
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The material described by Li3V2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), and three equivalent F(2) atoms. In the second Li site, Li(2) is bonded to one O(2) and three equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Li(3)F4 tetrahedra, and corners with six equivalent Li(2)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Li site, Li(3) is bonded to one F(3) and three equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(2)OF3 tetrahedra and corners with six equivalent Li(3)F4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent V(2)O4F trigonal bipyramids, and edges with six equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(3), three equivalent O(1), and one F(2) atom to form distorted VO4F trigonal bipyramids that share corners with three equivalent V(1)O6 octahedra and corners with six equivalent V(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(2) atoms to form distorted OLiV3 tetrahedra that share  a cornercorner with one F(1)Li4 tetrahedra, corners with six equivalent O(1)LiV3 tetrahedra, corners with three equivalent O(3)V4 trigonal pyramids, and edges with three equivalent F(2)Li3V tetrahedra. In the second O site, O(2) is bonded to one Li(2) and three equivalent V(1) atoms to form OLiV3 tetrahedra that share corners with three equivalent F(3)Li4 tetrahedra, corners with six equivalent O(2)LiV3 tetrahedra, corners with three equivalent O(3)V4 trigonal pyramids, and edges with three equivalent O(3)V4 trigonal pyramids. In the third O site, O(3) is bonded to one V(2) and three equivalent V(1) atoms to form distorted OV4 trigonal pyramids that share  a cornercorner with one F(2)Li3V tetrahedra, corners with three equivalent O(1)LiV3 tetrahedra, corners with three equivalent O(2)LiV3 tetrahedra, corners with six equivalent O(3)V4 trigonal pyramids, and edges with three equivalent O(2)LiV3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Li(3) atoms to form FLi4 tetrahedra that share  a cornercorner with one O(1)LiV3 tetrahedra, corners with three equivalent F(2)Li3V tetrahedra, corners with three equivalent F(3)Li4 tetrahedra, and corners with six equivalent F(1)Li4 tetrahedra. In the second F site, F(2) is bonded to three equivalent Li(1) and one V(2) atom to form distorted FLi3V tetrahedra that share corners with three equivalent F(1)Li4 tetrahedra, corners with six equivalent F(2)Li3V tetrahedra,  a cornercorner with one O(3)V4 trigonal pyramid, and edges with three equivalent O(1)LiV3 tetrahedra. In the third F site, F(3) is bonded to one Li(3) and three equivalent Li(2) atoms to form FLi4 tetrahedra that share corners with three equivalent O(2)LiV3 tetrahedra, corners with three equivalent F(1)Li4 tetrahedra, and corners with six equivalent F(3)Li4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.289
_cell_length_b   13.546
_cell_length_c   3.251
_cell_angle_alpha   97.288
_cell_angle_beta   58.399
_cell_angle_gamma   97.253
_symmetry_Int_Tables_number   1
_cell_volume   122.082
_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  0.141  0.424  0.135  1.0
  Li  Li1  1  0.265  0.784  0.260  1.0
  Li  Li2  1  0.869  0.604  0.867  1.0
  V  V3  1  0.998  0.995  0.002  1.0
  V  V4  1  0.739  0.222  0.748  1.0
  O  O5  1  0.083  0.251  0.072  1.0
  O  O6  1  0.314  0.933  0.317  1.0
  O  O7  1  0.692  0.079  0.690  1.0
  F  F8  1  0.189  0.566  0.180  1.0
  F  F9  1  0.797  0.391  0.800  1.0
  F  F10  1  0.919  0.746  0.921  1.0
[/CIF]
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