LiCr(CoO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 11-19°. Cr(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi2Cr2Co square pyramids that share corners with four equivalent O(3)Li2Cr2Co square pyramids, corners with three equivalent O(6)LiCo3 trigonal pyramids, edges with two equivalent O(2)Li2Cr2Co square pyramids, and edges with two equivalent O(3)Li2Cr2Co square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(2) atom to form OLi2Cr2Co square pyramids that share corners with four equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(3)Li2Cr2Co square pyramids, and edges with two equivalent O(6)LiCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(1) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form OLiCo3 trigonal pyramids that share corners with three equivalent O(2)Li2Cr2Co square pyramids, corners with two equivalent O(6)LiCo3 trigonal pyramids, and edges with two equivalent O(3)Li2Cr2Co square pyramids.
LiCr(CoO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 11-19°. The Li(1)-O(4) bond length is 2.23 Å. The Li(1)-O(6) bond length is 2.12 Å. There is one shorter (2.12 Å) and one longer (2.21 Å) Li(1)-O(2) bond length. There is one shorter (2.17 Å) and one longer (2.21 Å) Li(1)-O(3) bond length. Cr(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. The Cr(1)-O(1) bond length is 1.99 Å. The Cr(1)-O(5) bond length is 2.03 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Cr(1)-O(2) bond length. There is one shorter (2.01 Å) and one longer (2.02 Å) Cr(1)-O(3) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. The Co(1)-O(2) bond length is 1.98 Å. The Co(1)-O(6) bond length is 1.95 Å. There is one shorter (1.87 Å) and one longer (2.10 Å) Co(1)-O(4) bond length. There is one shorter (1.86 Å) and one longer (1.93 Å) Co(1)-O(5) bond length. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. The Co(2)-O(3) bond length is 1.90 Å. The Co(2)-O(4) bond length is 1.90 Å. There is one shorter (1.89 Å) and one longer (1.90 Å) Co(2)-O(1) bond length. There is one shorter (1.92 Å) and one longer (1.94 Å) Co(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi2Cr2Co square pyramids that share corners with four equivalent O(3)Li2Cr2Co square pyramids, corners with three equivalent O(6)LiCo3 trigonal pyramids, edges with two equivalent O(2)Li2Cr2Co square pyramids, and edges with two equivalent O(3)Li2Cr2Co square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(2) atom to form OLi2Cr2Co square pyramids that share corners with four equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(3)Li2Cr2Co square pyramids, and edges with two equivalent O(6)LiCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(1) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form OLiCo3 trigonal pyramids that share corners with three equivalent O(2)Li2Cr2Co square pyramids, corners with two equivalent O(6)LiCo3 trigonal pyramids, and edges with two equivalent O(3)Li2Cr2Co square pyramids.