The compound described by Li2TiCr3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) 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 57-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Cr(1) atoms. 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 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiTiCr2 tetrahedra, and edges with two equivalent O(2)LiTiCr2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form corner-sharing OLiCr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.902
_cell_length_b   5.902
_cell_length_c   9.435
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   284.671
_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  0.333  0.667  0.891  1.0
  Li  Li1  1  0.000  0.000  0.995  1.0
  Li  Li2  1  0.000  0.000  0.495  1.0
  Li  Li3  1  0.667  0.333  0.391  1.0
  Ti  Ti4  1  0.333  0.667  0.498  1.0
  Ti  Ti5  1  0.667  0.333  0.998  1.0
  Cr  Cr6  1  0.172  0.828  0.217  1.0
  Cr  Cr7  1  0.172  0.344  0.217  1.0
  Cr  Cr8  1  0.656  0.828  0.217  1.0
  Cr  Cr9  1  0.344  0.172  0.717  1.0
  Cr  Cr10  1  0.828  0.656  0.717  1.0
  Cr  Cr11  1  0.828  0.172  0.717  1.0
  O  O12  1  0.167  0.833  0.596  1.0
  O  O13  1  0.040  0.520  0.342  1.0
  O  O14  1  0.333  0.667  0.104  1.0
  O  O15  1  0.000  0.000  0.301  1.0
  O  O16  1  0.000  0.000  0.801  1.0
  O  O17  1  0.167  0.335  0.596  1.0
  O  O18  1  0.480  0.960  0.342  1.0
  O  O19  1  0.480  0.520  0.342  1.0
  O  O20  1  0.335  0.167  0.096  1.0
  O  O21  1  0.665  0.833  0.596  1.0
  O  O22  1  0.520  0.480  0.842  1.0
  O  O23  1  0.520  0.040  0.842  1.0
  O  O24  1  0.667  0.333  0.604  1.0
  O  O25  1  0.833  0.665  0.096  1.0
  O  O26  1  0.960  0.480  0.842  1.0
  O  O27  1  0.833  0.167  0.096  1.0
[/CIF]
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The compound described by Li2TiCr3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) 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 57-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Cr(1) atoms. 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 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiTiCr2 tetrahedra, and edges with two equivalent O(2)LiTiCr2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form corner-sharing OLiCr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.902
_cell_length_b   5.902
_cell_length_c   9.435
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   284.671
_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  0.333  0.667  0.891  1.0
  Li  Li1  1  0.000  0.000  0.995  1.0
  Li  Li2  1  0.000  0.000  0.495  1.0
  Li  Li3  1  0.667  0.333  0.391  1.0
  Ti  Ti4  1  0.333  0.667  0.498  1.0
  Ti  Ti5  1  0.667  0.333  0.998  1.0
  Cr  Cr6  1  0.172  0.828  0.217  1.0
  Cr  Cr7  1  0.172  0.344  0.217  1.0
  Cr  Cr8  1  0.656  0.828  0.217  1.0
  Cr  Cr9  1  0.344  0.172  0.717  1.0
  Cr  Cr10  1  0.828  0.656  0.717  1.0
  Cr  Cr11  1  0.828  0.172  0.717  1.0
  O  O12  1  0.167  0.833  0.596  1.0
  O  O13  1  0.040  0.520  0.342  1.0
  O  O14  1  0.333  0.667  0.104  1.0
  O  O15  1  0.000  0.000  0.301  1.0
  O  O16  1  0.000  0.000  0.801  1.0
  O  O17  1  0.167  0.335  0.596  1.0
  O  O18  1  0.480  0.960  0.342  1.0
  O  O19  1  0.480  0.520  0.342  1.0
  O  O20  1  0.335  0.167  0.096  1.0
  O  O21  1  0.665  0.833  0.596  1.0
  O  O22  1  0.520  0.480  0.842  1.0
  O  O23  1  0.520  0.040  0.842  1.0
  O  O24  1  0.667  0.333  0.604  1.0
  O  O25  1  0.833  0.665  0.096  1.0
  O  O26  1  0.960  0.480  0.842  1.0
  O  O27  1  0.833  0.167  0.096  1.0
[/CIF]
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