The compound described by LiV3(O2F)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. 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 O(4), one F(1), and one F(2) atom to form a mixture of distorted face and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted edge, face, and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like 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 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form distorted OLiV3 trigonal pyramids that share corners with four equivalent F(1)LiV3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form distorted FLiV3 trigonal pyramids that share corners with four equivalent O(4)LiV3 trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.667
_cell_length_c   5.170
_cell_angle_alpha   118.431
_cell_angle_beta   61.053
_cell_angle_gamma   118.960
_symmetry_Int_Tables_number   1
_cell_volume   110.181
_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  0.830  0.599  0.892  1.0
  V  V1  1  0.162  0.422  0.138  1.0
  V  V2  1  0.668  0.990  0.646  1.0
  V  V3  1  0.375  0.062  0.345  1.0
  O  O4  1  0.064  0.208  0.410  1.0
  O  O5  1  0.507  0.753  0.287  1.0
  O  O6  1  0.762  0.231  0.054  1.0
  O  O7  1  0.443  0.250  0.754  1.0
  F  F8  1  0.261  0.747  0.928  1.0
  F  F9  1  0.927  0.738  0.546  1.0
[/CIF]
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The compound described by LiV3(O2F)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. 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 O(4), one F(1), and one F(2) atom to form a mixture of distorted face and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted edge, face, and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like 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 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form distorted OLiV3 trigonal pyramids that share corners with four equivalent F(1)LiV3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form distorted FLiV3 trigonal pyramids that share corners with four equivalent O(4)LiV3 trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.667
_cell_length_c   5.170
_cell_angle_alpha   118.431
_cell_angle_beta   61.053
_cell_angle_gamma   118.960
_symmetry_Int_Tables_number   1
_cell_volume   110.181
_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  0.830  0.599  0.892  1.0
  V  V1  1  0.162  0.422  0.138  1.0
  V  V2  1  0.668  0.990  0.646  1.0
  V  V3  1  0.375  0.062  0.345  1.0
  O  O4  1  0.064  0.208  0.410  1.0
  O  O5  1  0.507  0.753  0.287  1.0
  O  O6  1  0.762  0.231  0.054  1.0
  O  O7  1  0.443  0.250  0.754  1.0
  F  F8  1  0.261  0.747  0.928  1.0
  F  F9  1  0.927  0.738  0.546  1.0
[/CIF]
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