The material described by Li2TiCr3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Cr(1)O6 octahedra. 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)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiTiCr2 trigonal pyramids, and edges with three equivalent O(2)LiTiCr2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Cr(1) atoms to form distorted OLiTiCr2 trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiTiCr2 trigonal pyramids,  an edgeedge with one O(1)LiCr3 trigonal pyramid, and edges with two equivalent O(2)LiTiCr2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   5.915
_cell_length_c   5.915
_cell_angle_alpha   60.587
_cell_angle_beta   60.587
_cell_angle_gamma   60.587
_symmetry_Int_Tables_number   1
_cell_volume   148.285
_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  0.125  0.125  0.125  1.0
  Li  Li1  1  0.875  0.875  0.875  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.264  0.264  0.712  1.0
  O  O8  1  0.264  0.712  0.264  1.0
  O  O9  1  0.712  0.264  0.264  1.0
  O  O10  1  0.288  0.736  0.736  1.0
  O  O11  1  0.736  0.288  0.736  1.0
  O  O12  1  0.736  0.736  0.288  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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The material described by Li2TiCr3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Cr(1)O6 octahedra. 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)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiTiCr2 trigonal pyramids, and edges with three equivalent O(2)LiTiCr2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Cr(1) atoms to form distorted OLiTiCr2 trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiTiCr2 trigonal pyramids,  an edgeedge with one O(1)LiCr3 trigonal pyramid, and edges with two equivalent O(2)LiTiCr2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   5.915
_cell_length_c   5.915
_cell_angle_alpha   60.587
_cell_angle_beta   60.587
_cell_angle_gamma   60.587
_symmetry_Int_Tables_number   1
_cell_volume   148.285
_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  0.125  0.125  0.125  1.0
  Li  Li1  1  0.875  0.875  0.875  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.264  0.264  0.712  1.0
  O  O8  1  0.264  0.712  0.264  1.0
  O  O9  1  0.712  0.264  0.264  1.0
  O  O10  1  0.288  0.736  0.736  1.0
  O  O11  1  0.736  0.288  0.736  1.0
  O  O12  1  0.736  0.736  0.288  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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