The material structure described by Li2TiCrO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m 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 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 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) 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 Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six 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 4-5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3TiCr2 octahedra, and edges with eight equivalent O(2)Li3Ti2Cr 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), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share corners with six equivalent O(2)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   10.437
_cell_length_c   10.010
_cell_angle_alpha   16.451
_cell_angle_beta   28.784
_cell_angle_gamma   32.798
_symmetry_Int_Tables_number   1
_cell_volume   74.404
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.250  0.000  0.240  1.0
  O  O5  1  0.243  0.500  0.245  1.0
  O  O6  1  0.750  1.000  0.760  1.0
  O  O7  1  0.757  0.500  0.755  1.0
[/CIF]
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The material structure described by Li2TiCrO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m 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 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 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) 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 Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six 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 4-5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3TiCr2 octahedra, and edges with eight equivalent O(2)Li3Ti2Cr 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), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share corners with six equivalent O(2)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   10.437
_cell_length_c   10.010
_cell_angle_alpha   16.451
_cell_angle_beta   28.784
_cell_angle_gamma   32.798
_symmetry_Int_Tables_number   1
_cell_volume   74.404
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.250  0.000  0.240  1.0
  O  O5  1  0.243  0.500  0.245  1.0
  O  O6  1  0.750  1.000  0.760  1.0
  O  O7  1  0.757  0.500  0.755  1.0
[/CIF]
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