The material structure described by Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(4), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(5), two equivalent O(1), and three equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)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 four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Cr site, Cr(2) is bonded to one O(6), two equivalent O(2), and three equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(6)Li3Ti2Cr octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(5)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(6)Li3Ti2Cr octahedra, corners with four equivalent O(2)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(5)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one Cr(2) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Li3TiCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.957
_cell_length_b   5.984
_cell_length_c   6.673
_cell_angle_alpha   103.376
_cell_angle_beta   102.785
_cell_angle_gamma   90.081
_symmetry_Int_Tables_number   1
_cell_volume   111.865
_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  1.000  0.000  0.999  1.0
  Cr  Cr1  1  0.667  0.333  0.334  1.0
  Li  Li2  1  0.333  0.167  0.667  1.0
  Li  Li3  1  0.002  0.497  0.004  1.0
  Li  Li4  1  0.665  0.836  0.330  1.0
  O  O5  1  0.495  0.763  0.991  1.0
  O  O6  1  0.171  0.570  0.342  1.0
  O  O7  1  0.160  0.098  0.321  1.0
  O  O8  1  0.507  0.236  0.013  1.0
  O  O9  1  0.830  0.424  0.658  1.0
  O  O10  1  0.836  0.909  0.676  1.0
  Ti  Ti11  1  0.333  0.667  0.667  1.0
[/CIF]
.
The material structure described by Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(4), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(5), two equivalent O(1), and three equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)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 four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Cr site, Cr(2) is bonded to one O(6), two equivalent O(2), and three equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(6)Li3Ti2Cr octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(5)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(6)Li3Ti2Cr octahedra, corners with four equivalent O(2)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(5)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one Cr(2) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Li3TiCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.957
_cell_length_b   5.984
_cell_length_c   6.673
_cell_angle_alpha   103.376
_cell_angle_beta   102.785
_cell_angle_gamma   90.081
_symmetry_Int_Tables_number   1
_cell_volume   111.865
_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  1.000  0.000  0.999  1.0
  Cr  Cr1  1  0.667  0.333  0.334  1.0
  Li  Li2  1  0.333  0.167  0.667  1.0
  Li  Li3  1  0.002  0.497  0.004  1.0
  Li  Li4  1  0.665  0.836  0.330  1.0
  O  O5  1  0.495  0.763  0.991  1.0
  O  O6  1  0.171  0.570  0.342  1.0
  O  O7  1  0.160  0.098  0.321  1.0
  O  O8  1  0.507  0.236  0.013  1.0
  O  O9  1  0.830  0.424  0.658  1.0
  O  O10  1  0.836  0.909  0.676  1.0
  Ti  Ti11  1  0.333  0.667  0.667  1.0
[/CIF]
.