The crystal structure described by LiCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. 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(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Cr(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Co tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   89.387
_cell_angle_beta   121.032
_cell_angle_gamma   61.720
_symmetry_Int_Tables_number   1
_cell_volume   139.269
_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  0.750  0.130  0.620  1.0
  Li  Li1  1  0.250  0.870  0.380  1.0
  Cr  Cr2  1  0.500  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.520  0.729  0.791  1.0
  O  O7  1  0.980  0.729  0.252  1.0
  O  O8  1  0.964  0.291  0.246  1.0
  O  O9  1  0.536  0.718  0.246  1.0
  O  O10  1  0.464  0.282  0.754  1.0
  O  O11  1  0.036  0.709  0.754  1.0
  O  O12  1  0.020  0.271  0.748  1.0
  O  O13  1  0.480  0.271  0.209  1.0
[/CIF]
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The crystal structure described by LiCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. 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(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Cr(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Co tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   89.387
_cell_angle_beta   121.032
_cell_angle_gamma   61.720
_symmetry_Int_Tables_number   1
_cell_volume   139.269
_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  0.750  0.130  0.620  1.0
  Li  Li1  1  0.250  0.870  0.380  1.0
  Cr  Cr2  1  0.500  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.520  0.729  0.791  1.0
  O  O7  1  0.980  0.729  0.252  1.0
  O  O8  1  0.964  0.291  0.246  1.0
  O  O9  1  0.536  0.718  0.246  1.0
  O  O10  1  0.464  0.282  0.754  1.0
  O  O11  1  0.036  0.709  0.754  1.0
  O  O12  1  0.020  0.271  0.748  1.0
  O  O13  1  0.480  0.271  0.209  1.0
[/CIF]
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