The material described by Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(1)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five 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(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five 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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(3)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(3)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) 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(2)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li3TiCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.566
_cell_length_b   9.958
_cell_length_c   9.958
_cell_angle_alpha   17.059
_cell_angle_beta   16.566
_cell_angle_gamma   16.566
_symmetry_Int_Tables_number   1
_cell_volume   111.487
_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
  Li  Li0  1  0.167  0.500  0.500  1.0
  Li  Li1  1  0.500  0.498  0.498  1.0
  Li  Li2  1  0.833  0.502  0.502  1.0
  Ti  Ti3  1  0.667  1.000  0.000  1.0
  Cr  Cr4  1  0.003  0.998  0.998  1.0
  Cr  Cr5  1  0.330  0.002  0.002  1.0
  O  O6  1  0.246  0.258  0.258  1.0
  O  O7  1  0.581  0.259  0.259  1.0
  O  O8  1  0.087  0.742  0.742  1.0
  O  O9  1  0.919  0.251  0.251  1.0
  O  O10  1  0.414  0.749  0.749  1.0
  O  O11  1  0.753  0.741  0.741  1.0
[/CIF]
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The material described by Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(1)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five 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(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five 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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(3)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(3)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) 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(2)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li3TiCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.566
_cell_length_b   9.958
_cell_length_c   9.958
_cell_angle_alpha   17.059
_cell_angle_beta   16.566
_cell_angle_gamma   16.566
_symmetry_Int_Tables_number   1
_cell_volume   111.487
_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
  Li  Li0  1  0.167  0.500  0.500  1.0
  Li  Li1  1  0.500  0.498  0.498  1.0
  Li  Li2  1  0.833  0.502  0.502  1.0
  Ti  Ti3  1  0.667  1.000  0.000  1.0
  Cr  Cr4  1  0.003  0.998  0.998  1.0
  Cr  Cr5  1  0.330  0.002  0.002  1.0
  O  O6  1  0.246  0.258  0.258  1.0
  O  O7  1  0.581  0.259  0.259  1.0
  O  O8  1  0.087  0.742  0.742  1.0
  O  O9  1  0.919  0.251  0.251  1.0
  O  O10  1  0.414  0.749  0.749  1.0
  O  O11  1  0.753  0.741  0.741  1.0
[/CIF]
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