The material structure described by LiCr2CoO6 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 11-18°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 18°. In the second Cr site, Cr(2) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 11-13°. Co(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Cr(1), and two equivalent Co(1) atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent O(4)Li2Cr3 square pyramids, corners with two equivalent O(3)LiCrCo2 trigonal pyramids, and edges with two equivalent O(5)Li2Cr2Co square pyramids. In the fourth O site, O(4) 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 four equivalent O(5)Li2Cr2Co square pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids, edges with two equivalent O(5)Li2Cr2Co square pyramids, and edges with two equivalent O(4)Li2Cr3 square pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), two equivalent Cr(2), and one Co(1) atom to form OLi2Cr2Co square pyramids that share corners with four equivalent O(4)Li2Cr3 square pyramids, edges with two equivalent O(5)Li2Cr2Co square pyramids, edges with two equivalent O(4)Li2Cr3 square pyramids, and edges with two equivalent O(3)LiCrCo2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_LiCr2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.583
_cell_length_b   2.906
_cell_length_c   5.940
_cell_angle_alpha   89.699
_cell_angle_beta   103.908
_cell_angle_gamma   102.558
_symmetry_Int_Tables_number   1
_cell_volume   107.518
_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
  Li  Li0  1  0.658  0.329  0.161  1.0
  Cr  Cr1  1  0.014  0.012  0.992  1.0
  Cr  Cr2  1  0.661  0.328  0.665  1.0
  Co  Co3  1  0.327  0.664  0.342  1.0
  O  O4  1  0.023  0.516  0.219  1.0
  O  O5  1  0.342  0.172  0.548  1.0
  O  O6  1  0.326  0.165  0.127  1.0
  O  O7  1  0.696  0.844  0.908  1.0
  O  O8  1  0.630  0.815  0.425  1.0
  O  O9  1  0.984  0.484  0.780  1.0
[/CIF]
.
The material structure described by LiCr2CoO6 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 11-18°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 18°. In the second Cr site, Cr(2) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 11-13°. Co(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Cr(1), and two equivalent Co(1) atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent O(4)Li2Cr3 square pyramids, corners with two equivalent O(3)LiCrCo2 trigonal pyramids, and edges with two equivalent O(5)Li2Cr2Co square pyramids. In the fourth O site, O(4) 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 four equivalent O(5)Li2Cr2Co square pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids, edges with two equivalent O(5)Li2Cr2Co square pyramids, and edges with two equivalent O(4)Li2Cr3 square pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), two equivalent Cr(2), and one Co(1) atom to form OLi2Cr2Co square pyramids that share corners with four equivalent O(4)Li2Cr3 square pyramids, edges with two equivalent O(5)Li2Cr2Co square pyramids, edges with two equivalent O(4)Li2Cr3 square pyramids, and edges with two equivalent O(3)LiCrCo2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_LiCr2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.583
_cell_length_b   2.906
_cell_length_c   5.940
_cell_angle_alpha   89.699
_cell_angle_beta   103.908
_cell_angle_gamma   102.558
_symmetry_Int_Tables_number   1
_cell_volume   107.518
_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
  Li  Li0  1  0.658  0.329  0.161  1.0
  Cr  Cr1  1  0.014  0.012  0.992  1.0
  Cr  Cr2  1  0.661  0.328  0.665  1.0
  Co  Co3  1  0.327  0.664  0.342  1.0
  O  O4  1  0.023  0.516  0.219  1.0
  O  O5  1  0.342  0.172  0.548  1.0
  O  O6  1  0.326  0.165  0.127  1.0
  O  O7  1  0.696  0.844  0.908  1.0
  O  O8  1  0.630  0.815  0.425  1.0
  O  O9  1  0.984  0.484  0.780  1.0
[/CIF]
.