The compound described by Li2TiCr3O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, and edges with two equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Cr(5)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, and edges with two equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Cr site, Cr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the fifth Cr site, Cr(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Cr(2), one Cr(4), and one Cr(5) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(2)Li2Cr3 square pyramid, corners with four equivalent O(1)Li2Cr3 square pyramids, and edges with four equivalent O(4)Li2TiCr2 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Cr(1), one Cr(3), and one Cr(4) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(1)Li2Cr3 square pyramid, corners with four equivalent O(2)Li2Cr3 square pyramids, and edges with four equivalent O(3)Li2TiCr2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Cr(1), and one Cr(3) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(4)Li2TiCr2 square pyramid, corners with four equivalent O(3)Li2TiCr2 square pyramids, and edges with four equivalent O(2)Li2Cr3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Cr(2), and one Cr(5) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(3)Li2TiCr2 square pyramid, corners with four equivalent O(4)Li2TiCr2 square pyramids, and edges with four equivalent O(1)Li2Cr3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(3), and one Cr(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cr(2), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Cr(1), and one Cr(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Cr(4), and one Cr(5) atom. is represented by the CIF file [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.929
_cell_length_c   5.948
_cell_angle_alpha   118.182
_cell_angle_beta   90.033
_cell_angle_gamma   119.598
_symmetry_Int_Tables_number   1
_cell_volume   151.137
_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  0.000  0.500  0.000  1.0
  Cr  Cr1  1  0.500  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.000  1.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.729  0.458  0.213  1.0
  O  O6  1  0.271  0.542  0.786  1.0
  O  O7  1  0.227  0.454  0.212  1.0
  O  O8  1  0.773  0.546  0.788  1.0
  O  O9  1  0.732  0.973  0.204  1.0
  O  O10  1  0.242  0.972  0.203  1.0
  O  O11  1  0.758  0.028  0.797  1.0
  O  O12  1  0.268  0.027  0.796  1.0
  Ti  Ti13  1  0.000  1.000  0.000  1.0
[/CIF]
.
The compound described by Li2TiCr3O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, and edges with two equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Cr(5)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, and edges with two equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Cr site, Cr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the fifth Cr site, Cr(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Cr(2), one Cr(4), and one Cr(5) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(2)Li2Cr3 square pyramid, corners with four equivalent O(1)Li2Cr3 square pyramids, and edges with four equivalent O(4)Li2TiCr2 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Cr(1), one Cr(3), and one Cr(4) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(1)Li2Cr3 square pyramid, corners with four equivalent O(2)Li2Cr3 square pyramids, and edges with four equivalent O(3)Li2TiCr2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Cr(1), and one Cr(3) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(4)Li2TiCr2 square pyramid, corners with four equivalent O(3)Li2TiCr2 square pyramids, and edges with four equivalent O(2)Li2Cr3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Cr(2), and one Cr(5) atom to form OLi2TiCr2 square pyramids that share  a cornercorner with one O(3)Li2TiCr2 square pyramid, corners with four equivalent O(4)Li2TiCr2 square pyramids, and edges with four equivalent O(1)Li2Cr3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(3), and one Cr(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cr(2), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Cr(1), and one Cr(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Cr(4), and one Cr(5) atom. is represented by the CIF file [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.929
_cell_length_c   5.948
_cell_angle_alpha   118.182
_cell_angle_beta   90.033
_cell_angle_gamma   119.598
_symmetry_Int_Tables_number   1
_cell_volume   151.137
_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  0.000  0.500  0.000  1.0
  Cr  Cr1  1  0.500  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.000  1.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.729  0.458  0.213  1.0
  O  O6  1  0.271  0.542  0.786  1.0
  O  O7  1  0.227  0.454  0.212  1.0
  O  O8  1  0.773  0.546  0.788  1.0
  O  O9  1  0.732  0.973  0.204  1.0
  O  O10  1  0.242  0.972  0.203  1.0
  O  O11  1  0.758  0.028  0.797  1.0
  O  O12  1  0.268  0.027  0.796  1.0
  Ti  Ti13  1  0.000  1.000  0.000  1.0
[/CIF]
.