The crystal structure described by Li2TiCrO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four 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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Ti(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(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)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 range from 0-11°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)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 range from 0-11°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 range from 0-10°. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi3TiCr2 octahedra that share corners with six equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Ti2Cr 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 3-10°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share corners with two equivalent O(2)Li3Ti2Cr octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with two equivalent O(2)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cr(2) atom to form OLi3Ti2Cr octahedra that share corners with two equivalent O(3)Li3Ti2Cr octahedra, corners with four equivalent O(2)Li3Ti2Cr octahedra, edges with two equivalent O(2)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Li2TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.176
_cell_length_b   4.176
_cell_length_c   5.209
_cell_angle_alpha   113.618
_cell_angle_beta   113.619
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   74.846
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  O  O3  1  0.521  0.021  0.043  1.0
  O  O4  1  0.979  0.479  0.957  1.0
  O  O5  1  0.240  0.240  0.479  1.0
  O  O6  1  0.760  0.760  0.521  1.0
  Ti  Ti7  1  0.750  0.250  0.500  1.0
[/CIF]
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The crystal structure described by Li2TiCrO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four 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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Ti(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(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)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 range from 0-11°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)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 range from 0-11°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 range from 0-10°. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi3TiCr2 octahedra that share corners with six equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Ti2Cr 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 3-10°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share corners with two equivalent O(2)Li3Ti2Cr octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with two equivalent O(2)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cr(2) atom to form OLi3Ti2Cr octahedra that share corners with two equivalent O(3)Li3Ti2Cr octahedra, corners with four equivalent O(2)Li3Ti2Cr octahedra, edges with two equivalent O(2)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Li2TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.176
_cell_length_b   4.176
_cell_length_c   5.209
_cell_angle_alpha   113.618
_cell_angle_beta   113.619
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   74.846
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  O  O3  1  0.521  0.021  0.043  1.0
  O  O4  1  0.979  0.479  0.957  1.0
  O  O5  1  0.240  0.240  0.479  1.0
  O  O6  1  0.760  0.760  0.521  1.0
  Ti  Ti7  1  0.750  0.250  0.500  1.0
[/CIF]
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