The material structure described by Li2TiCr3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, 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 four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(2), and one Cr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.932
_cell_length_c   5.954
_cell_angle_alpha   60.202
_cell_angle_beta   90.008
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   148.378
_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
  Cr  Cr0  1  0.500  1.000  1.000  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.500  1.0
  Li  Li3  1  0.876  0.753  0.872  1.0
  Li  Li4  1  0.124  0.247  0.128  1.0
  O  O5  1  0.738  0.477  0.732  1.0
  O  O6  1  0.262  0.523  0.268  1.0
  O  O7  1  0.739  0.026  0.731  1.0
  O  O8  1  0.737  0.474  0.287  1.0
  O  O9  1  0.287  0.026  0.731  1.0
  O  O10  1  0.713  0.974  0.269  1.0
  O  O11  1  0.263  0.526  0.713  1.0
  O  O12  1  0.261  0.974  0.269  1.0
  Ti  Ti13  1  0.500  1.000  0.500  1.0
[/CIF]
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The material structure described by Li2TiCr3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, 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 four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(2), and one Cr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.932
_cell_length_c   5.954
_cell_angle_alpha   60.202
_cell_angle_beta   90.008
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   148.378
_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
  Cr  Cr0  1  0.500  1.000  1.000  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.500  1.0
  Li  Li3  1  0.876  0.753  0.872  1.0
  Li  Li4  1  0.124  0.247  0.128  1.0
  O  O5  1  0.738  0.477  0.732  1.0
  O  O6  1  0.262  0.523  0.268  1.0
  O  O7  1  0.739  0.026  0.731  1.0
  O  O8  1  0.737  0.474  0.287  1.0
  O  O9  1  0.287  0.026  0.731  1.0
  O  O10  1  0.713  0.974  0.269  1.0
  O  O11  1  0.263  0.526  0.713  1.0
  O  O12  1  0.261  0.974  0.269  1.0
  Ti  Ti13  1  0.500  1.000  0.500  1.0
[/CIF]
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