The crystal structure described by LiCrCoO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. Cr(1) 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)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Co(1) atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_LiCrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.843
_cell_length_c   5.842
_cell_angle_alpha   118.200
_cell_angle_beta   59.950
_cell_angle_gamma   120.056
_symmetry_Int_Tables_number   1
_cell_volume   145.148
_cell_formula_units_Z   2
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  0.884  0.131  0.869  1.0
  Li  Li1  1  0.116  0.869  0.131  1.0
  Cr  Cr2  1  0.500  1.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.271  0.744  0.256  1.0
  O  O7  1  0.704  0.726  0.274  1.0
  O  O8  1  0.296  0.274  0.726  1.0
  O  O9  1  0.729  0.256  0.744  1.0
  O  O10  1  0.243  0.287  0.274  1.0
  O  O11  1  0.243  0.726  0.713  1.0
  O  O12  1  0.757  0.274  0.287  1.0
  O  O13  1  0.757  0.713  0.726  1.0
[/CIF]
.
The crystal structure described by LiCrCoO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. Cr(1) 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)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Co(1) atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_LiCrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.843
_cell_length_c   5.842
_cell_angle_alpha   118.200
_cell_angle_beta   59.950
_cell_angle_gamma   120.056
_symmetry_Int_Tables_number   1
_cell_volume   145.148
_cell_formula_units_Z   2
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  0.884  0.131  0.869  1.0
  Li  Li1  1  0.116  0.869  0.131  1.0
  Cr  Cr2  1  0.500  1.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.271  0.744  0.256  1.0
  O  O7  1  0.704  0.726  0.274  1.0
  O  O8  1  0.296  0.274  0.726  1.0
  O  O9  1  0.729  0.256  0.744  1.0
  O  O10  1  0.243  0.287  0.274  1.0
  O  O11  1  0.243  0.726  0.713  1.0
  O  O12  1  0.757  0.274  0.287  1.0
  O  O13  1  0.757  0.713  0.726  1.0
[/CIF]
.