The material structure described by LiVO3 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.950
_cell_length_b   4.950
_cell_length_c   5.366
_cell_angle_alpha   77.403
_cell_angle_beta   77.403
_cell_angle_gamma   115.829
_symmetry_Int_Tables_number   1
_cell_volume   107.929
_cell_formula_units_Z   2
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  0.507  0.493  0.500  1.0
  Li  Li1  1  0.869  0.131  0.500  1.0
  V  V2  1  0.322  0.678  0.000  1.0
  V  V3  1  0.674  0.326  0.000  1.0
  O  O4  1  0.670  0.681  0.765  1.0
  O  O5  1  0.319  0.330  0.235  1.0
  O  O6  1  0.905  0.525  0.219  1.0
  O  O7  1  0.475  0.095  0.781  1.0
  O  O8  1  0.536  0.917  0.212  1.0
  O  O9  1  0.083  0.464  0.788  1.0
[/CIF]
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The material structure described by LiVO3 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.950
_cell_length_b   4.950
_cell_length_c   5.366
_cell_angle_alpha   77.403
_cell_angle_beta   77.403
_cell_angle_gamma   115.829
_symmetry_Int_Tables_number   1
_cell_volume   107.929
_cell_formula_units_Z   2
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  0.507  0.493  0.500  1.0
  Li  Li1  1  0.869  0.131  0.500  1.0
  V  V2  1  0.322  0.678  0.000  1.0
  V  V3  1  0.674  0.326  0.000  1.0
  O  O4  1  0.670  0.681  0.765  1.0
  O  O5  1  0.319  0.330  0.235  1.0
  O  O6  1  0.905  0.525  0.219  1.0
  O  O7  1  0.475  0.095  0.781  1.0
  O  O8  1  0.536  0.917  0.212  1.0
  O  O9  1  0.083  0.464  0.788  1.0
[/CIF]
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