The material structure described by Li3TiCr3O8 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 6-8°. 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)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) 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 six equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 6-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Cr(1), and two equivalent Cr(2) atoms to form OLi2Cr3 square pyramids that share corners with two equivalent O(3)Li2TiCr2 square pyramids, corners with two equivalent O(4)Li2TiCr2 square pyramids, corners with five equivalent O(1)Li2Cr3 square pyramids, edges with four equivalent O(2)Li3TiCr2 octahedra, edges with two equivalent O(3)Li2TiCr2 square pyramids, and edges with two equivalent O(4)Li2TiCr2 square pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(2)Li3TiCr2 octahedra, edges with four equivalent O(1)Li2Cr3 square pyramids, edges with four equivalent O(3)Li2TiCr2 square pyramids, and edges with four equivalent O(4)Li2TiCr2 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(3)Li2TiCr2 square pyramid, corners with two equivalent O(1)Li2Cr3 square pyramids, corners with six equivalent O(4)Li2TiCr2 square pyramids, edges with four equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(3)Li2TiCr2 square pyramid,  an edgeedge with one O(4)Li2TiCr2 square pyramid, and edges with two equivalent O(1)Li2Cr3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(4)Li2TiCr2 square pyramid, corners with two equivalent O(1)Li2Cr3 square pyramids, corners with six equivalent O(3)Li2TiCr2 square pyramids, edges with four equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(3)Li2TiCr2 square pyramid,  an edgeedge with one O(4)Li2TiCr2 square pyramid, and edges with two equivalent O(1)Li2Cr3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.889
_cell_length_b   5.931
_cell_length_c   5.960
_cell_angle_alpha   60.604
_cell_angle_beta   89.998
_cell_angle_gamma   119.767
_symmetry_Int_Tables_number   1
_cell_volume   149.025
_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  0.501  1.000  0.000  1.0
  Cr  Cr1  1  0.999  0.498  0.000  1.0
  Cr  Cr2  1  0.500  0.501  1.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.733  0.469  0.784  1.0
  O  O7  1  0.264  0.531  0.216  1.0
  O  O8  1  0.762  0.524  0.226  1.0
  O  O9  1  0.238  0.476  0.774  1.0
  O  O10  1  0.762  0.018  0.217  1.0
  O  O11  1  0.258  0.020  0.216  1.0
  O  O12  1  0.745  0.982  0.783  1.0
  O  O13  1  0.238  0.980  0.784  1.0
  Ti  Ti14  1  0.001  1.000  1.000  1.0
[/CIF]
.
The material structure described by Li3TiCr3O8 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 6-8°. 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)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) 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 six equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 6-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Cr(1), and two equivalent Cr(2) atoms to form OLi2Cr3 square pyramids that share corners with two equivalent O(3)Li2TiCr2 square pyramids, corners with two equivalent O(4)Li2TiCr2 square pyramids, corners with five equivalent O(1)Li2Cr3 square pyramids, edges with four equivalent O(2)Li3TiCr2 octahedra, edges with two equivalent O(3)Li2TiCr2 square pyramids, and edges with two equivalent O(4)Li2TiCr2 square pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(2)Li3TiCr2 octahedra, edges with four equivalent O(1)Li2Cr3 square pyramids, edges with four equivalent O(3)Li2TiCr2 square pyramids, and edges with four equivalent O(4)Li2TiCr2 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(3)Li2TiCr2 square pyramid, corners with two equivalent O(1)Li2Cr3 square pyramids, corners with six equivalent O(4)Li2TiCr2 square pyramids, edges with four equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(3)Li2TiCr2 square pyramid,  an edgeedge with one O(4)Li2TiCr2 square pyramid, and edges with two equivalent O(1)Li2Cr3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(4)Li2TiCr2 square pyramid, corners with two equivalent O(1)Li2Cr3 square pyramids, corners with six equivalent O(3)Li2TiCr2 square pyramids, edges with four equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(3)Li2TiCr2 square pyramid,  an edgeedge with one O(4)Li2TiCr2 square pyramid, and edges with two equivalent O(1)Li2Cr3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.889
_cell_length_b   5.931
_cell_length_c   5.960
_cell_angle_alpha   60.604
_cell_angle_beta   89.998
_cell_angle_gamma   119.767
_symmetry_Int_Tables_number   1
_cell_volume   149.025
_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  0.501  1.000  0.000  1.0
  Cr  Cr1  1  0.999  0.498  0.000  1.0
  Cr  Cr2  1  0.500  0.501  1.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.733  0.469  0.784  1.0
  O  O7  1  0.264  0.531  0.216  1.0
  O  O8  1  0.762  0.524  0.226  1.0
  O  O9  1  0.238  0.476  0.774  1.0
  O  O10  1  0.762  0.018  0.217  1.0
  O  O11  1  0.258  0.020  0.216  1.0
  O  O12  1  0.745  0.982  0.783  1.0
  O  O13  1  0.238  0.980  0.784  1.0
  Ti  Ti14  1  0.001  1.000  1.000  1.0
[/CIF]
.