The material described by LiV3O6 is Ilmenite-like 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 O(6) 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 O(6) atom to form a mixture of distorted face, corner, and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. 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 O(6) atom to form a mixture of face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. 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 O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are six inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) 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 third O site, O(3) 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 fourth O site, O(4) 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 fifth O site, O(5) 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 sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_LiV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   5.092
_cell_length_c   5.467
_cell_angle_alpha   62.660
_cell_angle_beta   89.500
_cell_angle_gamma   60.981
_symmetry_Int_Tables_number   1
_cell_volume   103.347
_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  0.287  0.437  0.850  1.0
  O  O1  1  0.080  0.500  0.223  1.0
  O  O2  1  0.406  0.862  0.222  1.0
  O  O3  1  0.710  0.185  0.221  1.0
  O  O4  1  0.224  0.919  0.696  1.0
  O  O5  1  0.626  0.175  0.693  1.0
  O  O6  1  0.870  0.518  0.697  1.0
  V  V7  1  0.799  0.411  0.403  1.0
  V  V8  1  0.996  0.002  0.003  1.0
  V  V9  1  0.503  0.991  0.494  1.0
[/CIF]
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The material described by LiV3O6 is Ilmenite-like 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 O(6) 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 O(6) atom to form a mixture of distorted face, corner, and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. 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 O(6) atom to form a mixture of face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. 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 O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are six inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) 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 third O site, O(3) 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 fourth O site, O(4) 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 fifth O site, O(5) 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 sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_LiV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   5.092
_cell_length_c   5.467
_cell_angle_alpha   62.660
_cell_angle_beta   89.500
_cell_angle_gamma   60.981
_symmetry_Int_Tables_number   1
_cell_volume   103.347
_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  0.287  0.437  0.850  1.0
  O  O1  1  0.080  0.500  0.223  1.0
  O  O2  1  0.406  0.862  0.222  1.0
  O  O3  1  0.710  0.185  0.221  1.0
  O  O4  1  0.224  0.919  0.696  1.0
  O  O5  1  0.626  0.175  0.693  1.0
  O  O6  1  0.870  0.518  0.697  1.0
  V  V7  1  0.799  0.411  0.403  1.0
  V  V8  1  0.996  0.002  0.003  1.0
  V  V9  1  0.503  0.991  0.494  1.0
[/CIF]
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