The structure described by LiCrCoO4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. There are two inequivalent Cr sites. In the first Cr site, 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(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(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(4) 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(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cr(1), one Cr(2), and one Co(1) atom to form distorted corner-sharing OLiCr2Co trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(2), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_LiCrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   6.017
_cell_length_c   5.767
_cell_angle_alpha   119.421
_cell_angle_beta   61.756
_cell_angle_gamma   122.034
_symmetry_Int_Tables_number   1
_cell_volume   145.887
_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  0.889  0.138  0.861  1.0
  Li  Li1  1  0.111  0.862  0.138  1.0
  Cr  Cr2  1  0.500  0.500  1.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.252  0.711  0.253  1.0
  O  O7  1  0.708  0.751  0.288  1.0
  O  O8  1  0.292  0.249  0.713  1.0
  O  O9  1  0.748  0.289  0.747  1.0
  O  O10  1  0.287  0.282  0.262  1.0
  O  O11  1  0.232  0.731  0.719  1.0
  O  O12  1  0.768  0.269  0.281  1.0
  O  O13  1  0.713  0.718  0.738  1.0
[/CIF]
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The structure described by LiCrCoO4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. There are two inequivalent Cr sites. In the first Cr site, 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(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(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(4) 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(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cr(1), one Cr(2), and one Co(1) atom to form distorted corner-sharing OLiCr2Co trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(2), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_LiCrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   6.017
_cell_length_c   5.767
_cell_angle_alpha   119.421
_cell_angle_beta   61.756
_cell_angle_gamma   122.034
_symmetry_Int_Tables_number   1
_cell_volume   145.887
_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  0.889  0.138  0.861  1.0
  Li  Li1  1  0.111  0.862  0.138  1.0
  Cr  Cr2  1  0.500  0.500  1.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.252  0.711  0.253  1.0
  O  O7  1  0.708  0.751  0.288  1.0
  O  O8  1  0.292  0.249  0.713  1.0
  O  O9  1  0.748  0.289  0.747  1.0
  O  O10  1  0.287  0.282  0.262  1.0
  O  O11  1  0.232  0.731  0.719  1.0
  O  O12  1  0.768  0.269  0.281  1.0
  O  O13  1  0.713  0.718  0.738  1.0
[/CIF]
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