The compound described by LiVO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. V(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four 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 distorted T-shaped geometry to one Li(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of edge and corner-sharing OLi4V square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.595
_cell_length_b   6.595
_cell_length_c   6.068
_cell_angle_alpha   76.316
_cell_angle_beta   76.316
_cell_angle_gamma   25.310
_symmetry_Int_Tables_number   1
_cell_volume   109.481
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.664  0.664  0.191  1.0
  V  V3  1  0.336  0.336  0.809  1.0
  O  O4  1  0.172  0.172  0.376  1.0
  O  O5  1  0.824  0.824  0.044  1.0
  O  O6  1  0.828  0.828  0.624  1.0
  O  O7  1  0.475  0.475  0.764  1.0
  O  O8  1  0.525  0.525  0.236  1.0
  O  O9  1  0.176  0.176  0.956  1.0
[/CIF]
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The compound described by LiVO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. V(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four 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 distorted T-shaped geometry to one Li(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of edge and corner-sharing OLi4V square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.595
_cell_length_b   6.595
_cell_length_c   6.068
_cell_angle_alpha   76.316
_cell_angle_beta   76.316
_cell_angle_gamma   25.310
_symmetry_Int_Tables_number   1
_cell_volume   109.481
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.664  0.664  0.191  1.0
  V  V3  1  0.336  0.336  0.809  1.0
  O  O4  1  0.172  0.172  0.376  1.0
  O  O5  1  0.824  0.824  0.044  1.0
  O  O6  1  0.828  0.828  0.624  1.0
  O  O7  1  0.475  0.475  0.764  1.0
  O  O8  1  0.525  0.525  0.236  1.0
  O  O9  1  0.176  0.176  0.956  1.0
[/CIF]
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