The crystal structure described by Li2TiCr3O8 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(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(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 Cr(1), and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi2TiCr2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.983
_cell_length_b   5.985
_cell_length_c   6.002
_cell_angle_alpha   58.356
_cell_angle_beta   121.615
_cell_angle_gamma   121.202
_symmetry_Int_Tables_number   1
_cell_volume   146.803
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  1.000  0.500  1.0
  Cr  Cr5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.736  0.266  0.272  1.0
  O  O7  1  0.262  0.235  0.242  1.0
  O  O8  1  0.764  0.738  0.242  1.0
  O  O9  1  0.762  0.238  0.731  1.0
  O  O10  1  0.238  0.762  0.269  1.0
  O  O11  1  0.236  0.262  0.758  1.0
  O  O12  1  0.738  0.765  0.758  1.0
  O  O13  1  0.264  0.734  0.727  1.0
[/CIF]
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The crystal structure described by Li2TiCr3O8 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(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(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 Cr(1), and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi2TiCr2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.983
_cell_length_b   5.985
_cell_length_c   6.002
_cell_angle_alpha   58.356
_cell_angle_beta   121.615
_cell_angle_gamma   121.202
_symmetry_Int_Tables_number   1
_cell_volume   146.803
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  1.000  0.500  1.0
  Cr  Cr5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.736  0.266  0.272  1.0
  O  O7  1  0.262  0.235  0.242  1.0
  O  O8  1  0.764  0.738  0.242  1.0
  O  O9  1  0.762  0.238  0.731  1.0
  O  O10  1  0.238  0.762  0.269  1.0
  O  O11  1  0.236  0.262  0.758  1.0
  O  O12  1  0.738  0.765  0.758  1.0
  O  O13  1  0.264  0.734  0.727  1.0
[/CIF]
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