LiCr(CoO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(9), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. In the second Li site, Li(2) is bonded to one O(10), one O(11), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-13°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(5), two equivalent O(3), and two equivalent O(9) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 17°. In the second Co site, Co(2) is bonded to one O(7), one O(9), two equivalent O(1), and two equivalent O(11) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 17°. In the third Co site, Co(3) is bonded to one O(12), one O(6), two equivalent O(10), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the fourth Co site, Co(4) is bonded to one O(10), one O(8), two equivalent O(12), and two equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Co(3) atoms. 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 two equivalent O(7)Li2Cr2Co square pyramids, corners with two equivalent O(8)Li2Cr2Co square pyramids, corners with two equivalent O(12)LiCo3 trigonal pyramids,  an edgeedge with one O(7)Li2Cr2Co square pyramid,  an edgeedge with one O(8)Li2Cr2Co square pyramid, and edges with two equivalent O(5)Li2Cr2Co square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(2), two equivalent Cr(1), and one Co(3) atom to form OLi2Cr2Co square pyramids that share corners with two equivalent O(7)Li2Cr2Co square pyramids, corners with two equivalent O(8)Li2Cr2Co square pyramids,  a cornercorner with one O(12)LiCo3 trigonal pyramid,  an edgeedge with one O(7)Li2Cr2Co square pyramid,  an edgeedge with one O(8)Li2Cr2Co square pyramid, and edges with two equivalent O(6)Li2Cr2Co square pyramids. In the seventh O site, O(7) is bonded to two equivalent Li(2), two equivalent Cr(2), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2Cr2Co square pyramids. In the eighth O site, O(8) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(4) atom to form OLi2Cr2Co square pyramids that share corners with two equivalent O(5)Li2Cr2Co square pyramids, corners with two equivalent O(6)Li2Cr2Co square pyramids,  an edgeedge with one O(5)Li2Cr2Co square pyramid,  an edgeedge with one O(6)Li2Cr2Co square pyramid, edges with two equivalent O(8)Li2Cr2Co square pyramids, and edges with two equivalent O(12)LiCo3 trigonal pyramids. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(4), and two equivalent Co(3) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the twelfth O site, O(12) is bonded to one Li(1), one Co(3), and two equivalent Co(4) atoms to form OLiCo3 trigonal pyramids that share  a cornercorner with one O(6)Li2Cr2Co square pyramid, corners with two equivalent O(5)Li2Cr2Co square pyramids, corners with two equivalent O(12)LiCo3 trigonal pyramids, and edges with two equivalent O(8)Li2Cr2Co square pyramids.
LiCr(CoO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(9), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. The Li(1)-O(12) bond length is 2.13 Å. The Li(1)-O(9) bond length is 2.16 Å. There is one shorter (2.14 Å) and one longer (2.20 Å) Li(1)-O(5) bond length. There is one shorter (2.17 Å) and one longer (2.19 Å) Li(1)-O(8) bond length. In the second Li site, Li(2) is bonded to one O(10), one O(11), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. The Li(2)-O(10) bond length is 2.14 Å. The Li(2)-O(11) bond length is 2.17 Å. There is one shorter (2.13 Å) and one longer (2.25 Å) Li(2)-O(6) bond length. There is one shorter (2.15 Å) and one longer (2.20 Å) Li(2)-O(7) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. The Cr(1)-O(2) bond length is 2.00 Å. The Cr(1)-O(4) bond length is 1.98 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Cr(1)-O(6) bond length. There is one shorter (2.00 Å) and one longer (2.02 Å) Cr(1)-O(8) bond length. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-13°. The Cr(2)-O(1) bond length is 2.01 Å. The Cr(2)-O(3) bond length is 2.01 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Cr(2)-O(5) bond length. There is one shorter (2.01 Å) and one longer (2.02 Å) Cr(2)-O(7) bond length. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(5), two equivalent O(3), and two equivalent O(9) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 17°. The Co(1)-O(11) bond length is 1.89 Å. The Co(1)-O(5) bond length is 1.89 Å. There is one shorter (1.87 Å) and one longer (1.90 Å) Co(1)-O(3) bond length. There is one shorter (1.92 Å) and one longer (1.93 Å) Co(1)-O(9) bond length. In the second Co site, Co(2) is bonded to one O(7), one O(9), two equivalent O(1), and two equivalent O(11) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 17°. The Co(2)-O(7) bond length is 1.89 Å. The Co(2)-O(9) bond length is 1.90 Å. There is one shorter (1.87 Å) and one longer (1.90 Å) Co(2)-O(1) bond length. There is one shorter (1.92 Å) and one longer (1.93 Å) Co(2)-O(11) bond length. In the third Co site, Co(3) is bonded to one O(12), one O(6), two equivalent O(10), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. The Co(3)-O(12) bond length is 1.92 Å. The Co(3)-O(6) bond length is 1.93 Å. There is one shorter (1.87 Å) and one longer (2.12 Å) Co(3)-O(10) bond length. There is one shorter (1.77 Å) and one longer (2.12 Å) Co(3)-O(4) bond length. In the fourth Co site, Co(4) is bonded to one O(10), one O(8), two equivalent O(12), and two equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. The Co(4)-O(10) bond length is 1.88 Å. The Co(4)-O(8) bond length is 1.89 Å. Both Co(4)-O(12) bond lengths are 1.92 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Co(4)-O(2) bond length. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Co(3) atoms. 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 two equivalent O(7)Li2Cr2Co square pyramids, corners with two equivalent O(8)Li2Cr2Co square pyramids, corners with two equivalent O(12)LiCo3 trigonal pyramids,  an edgeedge with one O(7)Li2Cr2Co square pyramid,  an edgeedge with one O(8)Li2Cr2Co square pyramid, and edges with two equivalent O(5)Li2Cr2Co square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(2), two equivalent Cr(1), and one Co(3) atom to form OLi2Cr2Co square pyramids that share corners with two equivalent O(7)Li2Cr2Co square pyramids, corners with two equivalent O(8)Li2Cr2Co square pyramids,  a cornercorner with one O(12)LiCo3 trigonal pyramid,  an edgeedge with one O(7)Li2Cr2Co square pyramid,  an edgeedge with one O(8)Li2Cr2Co square pyramid, and edges with two equivalent O(6)Li2Cr2Co square pyramids. In the seventh O site, O(7) is bonded to two equivalent Li(2), two equivalent Cr(2), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2Cr2Co square pyramids. In the eighth O site, O(8) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(4) atom to form OLi2Cr2Co square pyramids that share corners with two equivalent O(5)Li2Cr2Co square pyramids, corners with two equivalent O(6)Li2Cr2Co square pyramids,  an edgeedge with one O(5)Li2Cr2Co square pyramid,  an edgeedge with one O(6)Li2Cr2Co square pyramid, edges with two equivalent O(8)Li2Cr2Co square pyramids, and edges with two equivalent O(12)LiCo3 trigonal pyramids. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(4), and two equivalent Co(3) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the twelfth O site, O(12) is bonded to one Li(1), one Co(3), and two equivalent Co(4) atoms to form OLiCo3 trigonal pyramids that share  a cornercorner with one O(6)Li2Cr2Co square pyramid, corners with two equivalent O(5)Li2Cr2Co square pyramids, corners with two equivalent O(12)LiCo3 trigonal pyramids, and edges with two equivalent O(8)Li2Cr2Co square pyramids.