The structure described by Li2TiCr3O8 crystallizes in the monoclinic C2/m space group. 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 six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 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 two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi2Cr3 square pyramids that share corners with five equivalent O(1)Li2Cr3 square pyramids and edges with four equivalent O(2)Li2TiCr2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Cr(2) atoms to form OLi2TiCr2 square pyramids that share corners with five equivalent O(2)Li2TiCr2 square pyramids and edges with four equivalent O(1)Li2Cr3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(1), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   5.946
_cell_length_c   5.968
_cell_angle_alpha   118.837
_cell_angle_beta   90.001
_cell_angle_gamma   119.699
_symmetry_Int_Tables_number   1
_cell_volume   151.026
_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  0.500  0.000  1.000  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.730  0.460  0.212  1.0
  O  O6  1  0.270  0.540  0.788  1.0
  O  O7  1  0.228  0.457  0.212  1.0
  O  O8  1  0.772  0.543  0.788  1.0
  O  O9  1  0.733  0.976  0.204  1.0
  O  O10  1  0.243  0.976  0.204  1.0
  O  O11  1  0.757  0.024  0.796  1.0
  O  O12  1  0.267  0.024  0.796  1.0
  Ti  Ti13  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Li2TiCr3O8 crystallizes in the monoclinic C2/m space group. 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 six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 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 two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi2Cr3 square pyramids that share corners with five equivalent O(1)Li2Cr3 square pyramids and edges with four equivalent O(2)Li2TiCr2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Cr(2) atoms to form OLi2TiCr2 square pyramids that share corners with five equivalent O(2)Li2TiCr2 square pyramids and edges with four equivalent O(1)Li2Cr3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(1), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   5.946
_cell_length_c   5.968
_cell_angle_alpha   118.837
_cell_angle_beta   90.001
_cell_angle_gamma   119.699
_symmetry_Int_Tables_number   1
_cell_volume   151.026
_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  0.500  0.000  1.000  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.730  0.460  0.212  1.0
  O  O6  1  0.270  0.540  0.788  1.0
  O  O7  1  0.228  0.457  0.212  1.0
  O  O8  1  0.772  0.543  0.788  1.0
  O  O9  1  0.733  0.976  0.204  1.0
  O  O10  1  0.243  0.976  0.204  1.0
  O  O11  1  0.757  0.024  0.796  1.0
  O  O12  1  0.267  0.024  0.796  1.0
  Ti  Ti13  1  0.000  0.000  0.000  1.0
[/CIF]
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