The compound described by Li4TiCr3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(2)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   5.959
_cell_length_c   5.959
_cell_angle_alpha   59.524
_cell_angle_beta   59.524
_cell_angle_gamma   59.524
_symmetry_Int_Tables_number   1
_cell_volume   147.972
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.741  0.741  0.741  1.0
  O  O9  1  0.755  0.755  0.259  1.0
  O  O10  1  0.741  0.245  0.245  1.0
  O  O11  1  0.245  0.741  0.245  1.0
  O  O12  1  0.755  0.259  0.755  1.0
  O  O13  1  0.259  0.755  0.755  1.0
  O  O14  1  0.245  0.245  0.741  1.0
  O  O15  1  0.259  0.259  0.259  1.0
[/CIF]
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The compound described by Li4TiCr3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(2)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   5.959
_cell_length_c   5.959
_cell_angle_alpha   59.524
_cell_angle_beta   59.524
_cell_angle_gamma   59.524
_symmetry_Int_Tables_number   1
_cell_volume   147.972
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.741  0.741  0.741  1.0
  O  O9  1  0.755  0.755  0.259  1.0
  O  O10  1  0.741  0.245  0.245  1.0
  O  O11  1  0.245  0.741  0.245  1.0
  O  O12  1  0.755  0.259  0.755  1.0
  O  O13  1  0.259  0.755  0.755  1.0
  O  O14  1  0.245  0.245  0.741  1.0
  O  O15  1  0.259  0.259  0.259  1.0
[/CIF]
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