The structure described by LiV3O5F is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) 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 O(5), and one F(1) atom to form a mixture of distorted corner and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of distorted corner, edge, and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a 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 distorted see-saw-like 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 a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. F(1) 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 CIF card [CIF]
data_LiV3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.535
_cell_length_c   5.112
_cell_angle_alpha   117.031
_cell_angle_beta   60.713
_cell_angle_gamma   118.188
_symmetry_Int_Tables_number   1
_cell_volume   106.500
_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  0.860  0.600  0.890  1.0
  V  V1  1  0.173  0.440  0.123  1.0
  V  V2  1  0.366  0.057  0.327  1.0
  V  V3  1  0.639  0.966  0.656  1.0
  O  O4  1  0.071  0.211  0.422  1.0
  O  O5  1  0.516  0.760  0.283  1.0
  O  O6  1  0.271  0.761  0.949  1.0
  O  O7  1  0.751  0.238  0.062  1.0
  O  O8  1  0.427  0.239  0.739  1.0
  F  F9  1  0.927  0.730  0.548  1.0
[/CIF]
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The structure described by LiV3O5F is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) 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 O(5), and one F(1) atom to form a mixture of distorted corner and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of distorted corner, edge, and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a 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 distorted see-saw-like 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 a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. F(1) 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 CIF card [CIF]
data_LiV3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.535
_cell_length_c   5.112
_cell_angle_alpha   117.031
_cell_angle_beta   60.713
_cell_angle_gamma   118.188
_symmetry_Int_Tables_number   1
_cell_volume   106.500
_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  0.860  0.600  0.890  1.0
  V  V1  1  0.173  0.440  0.123  1.0
  V  V2  1  0.366  0.057  0.327  1.0
  V  V3  1  0.639  0.966  0.656  1.0
  O  O4  1  0.071  0.211  0.422  1.0
  O  O5  1  0.516  0.760  0.283  1.0
  O  O6  1  0.271  0.761  0.949  1.0
  O  O7  1  0.751  0.238  0.062  1.0
  O  O8  1  0.427  0.239  0.739  1.0
  F  F9  1  0.927  0.730  0.548  1.0
[/CIF]
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