The structure described by LiTiV3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_LiTiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.825
_cell_length_c   6.084
_cell_angle_alpha   61.397
_cell_angle_beta   90.486
_cell_angle_gamma   119.946
_symmetry_Int_Tables_number   1
_cell_volume   149.954
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  1.000  0.000  1.0
  V  V2  1  1.000  0.500  1.000  1.0
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  0.500  0.000  1.000  1.0
  O  O5  1  0.764  0.533  0.205  1.0
  O  O6  1  0.273  0.534  0.205  1.0
  O  O7  1  0.764  0.027  0.204  1.0
  O  O8  1  0.274  0.039  0.197  1.0
  O  O9  1  0.726  0.961  0.803  1.0
  O  O10  1  0.236  0.973  0.796  1.0
  O  O11  1  0.727  0.466  0.795  1.0
  O  O12  1  0.236  0.467  0.795  1.0
[/CIF]
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The structure described by LiTiV3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_LiTiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.825
_cell_length_c   6.084
_cell_angle_alpha   61.397
_cell_angle_beta   90.486
_cell_angle_gamma   119.946
_symmetry_Int_Tables_number   1
_cell_volume   149.954
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  1.000  0.000  1.0
  V  V2  1  1.000  0.500  1.000  1.0
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  0.500  0.000  1.000  1.0
  O  O5  1  0.764  0.533  0.205  1.0
  O  O6  1  0.273  0.534  0.205  1.0
  O  O7  1  0.764  0.027  0.204  1.0
  O  O8  1  0.274  0.039  0.197  1.0
  O  O9  1  0.726  0.961  0.803  1.0
  O  O10  1  0.236  0.973  0.796  1.0
  O  O11  1  0.727  0.466  0.795  1.0
  O  O12  1  0.236  0.467  0.795  1.0
[/CIF]
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