The crystal structure described by Li4TiCrO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the fifth Li site, Li(5) is bonded to one O(1), one O(12), one O(3), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the seventh Li site, Li(7) is bonded to one O(11), one O(12), one O(7), one O(8), and two equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the eighth Li site, Li(8) is bonded to one O(11), one O(12), one O(7), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the ninth Li site, Li(9) is bonded to one O(10), one O(5), one O(6), one O(9), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the tenth Li site, Li(10) is bonded to one O(10), one O(5), one O(6), one O(9), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(5), two equivalent Li(7), one Ti(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(4), one Li(6), two equivalent Li(8), one Ti(2), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), one Li(5), two equivalent Li(10), one Ti(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(6), two equivalent Li(9), one Ti(2), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(1), one Li(10), one Li(5), one Li(9), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(6), one Li(9), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Li(7), one Li(8), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eighth O site, O(8) is bonded to one Li(4), one Li(6), one Li(7), one Li(8), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(10), one Li(5), one Li(9), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the tenth O site, O(10) is bonded to one Li(10), one Li(2), one Li(6), one Li(9), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eleventh O site, O(11) is bonded to one Li(4), one Li(6), one Li(7), one Li(8), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the twelfth O site, O(12) is bonded to one Li(3), one Li(5), one Li(7), one Li(8), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   5.073
_cell_length_c   9.814
_cell_angle_alpha   94.782
_cell_angle_beta   94.789
_cell_angle_gamma   119.989
_symmetry_Int_Tables_number   1
_cell_volume   215.668
_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
  Cr  Cr0  1  0.915  0.085  0.250  1.0
  Cr  Cr1  1  0.085  0.915  0.750  1.0
  Li  Li2  1  0.500  0.000  1.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.752  0.248  0.750  1.0
  Li  Li5  1  0.248  0.752  0.250  1.0
  Li  Li6  1  0.326  0.147  0.498  1.0
  Li  Li7  1  0.147  0.326  0.998  1.0
  Li  Li8  1  0.853  0.674  0.002  1.0
  Li  Li9  1  0.674  0.853  0.502  1.0
  O  O10  1  0.647  0.144  0.366  1.0
  O  O11  1  0.855  0.353  0.134  1.0
  O  O12  1  0.144  0.647  0.866  1.0
  O  O13  1  0.353  0.856  0.634  1.0
  O  O14  1  0.425  0.278  0.862  1.0
  O  O15  1  0.722  0.575  0.638  1.0
  O  O16  1  0.278  0.425  0.362  1.0
  O  O17  1  0.575  0.722  0.138  1.0
  O  O18  1  0.212  0.070  0.138  1.0
  O  O19  1  0.071  0.212  0.638  1.0
  O  O20  1  0.929  0.788  0.362  1.0
  O  O21  1  0.788  0.930  0.862  1.0
  Ti  Ti22  1  0.582  0.418  0.250  1.0
  Ti  Ti23  1  0.418  0.582  0.750  1.0
[/CIF]
.
The crystal structure described by Li4TiCrO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the fifth Li site, Li(5) is bonded to one O(1), one O(12), one O(3), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the seventh Li site, Li(7) is bonded to one O(11), one O(12), one O(7), one O(8), and two equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the eighth Li site, Li(8) is bonded to one O(11), one O(12), one O(7), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the ninth Li site, Li(9) is bonded to one O(10), one O(5), one O(6), one O(9), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the tenth Li site, Li(10) is bonded to one O(10), one O(5), one O(6), one O(9), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(5), two equivalent Li(7), one Ti(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(4), one Li(6), two equivalent Li(8), one Ti(2), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), one Li(5), two equivalent Li(10), one Ti(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(6), two equivalent Li(9), one Ti(2), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(1), one Li(10), one Li(5), one Li(9), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(6), one Li(9), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Li(7), one Li(8), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eighth O site, O(8) is bonded to one Li(4), one Li(6), one Li(7), one Li(8), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(10), one Li(5), one Li(9), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the tenth O site, O(10) is bonded to one Li(10), one Li(2), one Li(6), one Li(9), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eleventh O site, O(11) is bonded to one Li(4), one Li(6), one Li(7), one Li(8), one Ti(2), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the twelfth O site, O(12) is bonded to one Li(3), one Li(5), one Li(7), one Li(8), one Ti(1), and one Cr(1) atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   5.073
_cell_length_c   9.814
_cell_angle_alpha   94.782
_cell_angle_beta   94.789
_cell_angle_gamma   119.989
_symmetry_Int_Tables_number   1
_cell_volume   215.668
_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
  Cr  Cr0  1  0.915  0.085  0.250  1.0
  Cr  Cr1  1  0.085  0.915  0.750  1.0
  Li  Li2  1  0.500  0.000  1.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.752  0.248  0.750  1.0
  Li  Li5  1  0.248  0.752  0.250  1.0
  Li  Li6  1  0.326  0.147  0.498  1.0
  Li  Li7  1  0.147  0.326  0.998  1.0
  Li  Li8  1  0.853  0.674  0.002  1.0
  Li  Li9  1  0.674  0.853  0.502  1.0
  O  O10  1  0.647  0.144  0.366  1.0
  O  O11  1  0.855  0.353  0.134  1.0
  O  O12  1  0.144  0.647  0.866  1.0
  O  O13  1  0.353  0.856  0.634  1.0
  O  O14  1  0.425  0.278  0.862  1.0
  O  O15  1  0.722  0.575  0.638  1.0
  O  O16  1  0.278  0.425  0.362  1.0
  O  O17  1  0.575  0.722  0.138  1.0
  O  O18  1  0.212  0.070  0.138  1.0
  O  O19  1  0.071  0.212  0.638  1.0
  O  O20  1  0.929  0.788  0.362  1.0
  O  O21  1  0.788  0.930  0.862  1.0
  Ti  Ti22  1  0.582  0.418  0.250  1.0
  Ti  Ti23  1  0.418  0.582  0.750  1.0
[/CIF]
.