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 54-63°. 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 OLiCr2Co trigonal pyramids that share corners with three equivalent O(2)LiCr2Co tetrahedra, corners with three equivalent O(1)LiCr2Co trigonal pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids,  an edgeedge with one O(2)LiCr2Co tetrahedra, and  an edgeedge with one O(3)LiCrCo2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Cr(1), one Cr(2), and one Co(2) atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent O(2)LiCr2Co tetrahedra, corners with three equivalent O(1)LiCr2Co trigonal pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids,  an edgeedge with one O(1)LiCr2Co trigonal pyramid, and  an edgeedge with one O(3)LiCrCo2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Cr(1), one Co(1), and one Co(2) atom to form distorted OLiCrCo2 trigonal pyramids that share corners with three equivalent O(2)LiCr2Co tetrahedra, corners with three equivalent O(1)LiCr2Co trigonal pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids,  an edgeedge with one O(2)LiCr2Co tetrahedra, and  an edgeedge with one O(1)LiCr2Co trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Co(1), and one Co(2) atom.
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 54-63°. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-O(4) bond length is 1.99 Å. 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. Both Cr(1)-O(1) bond lengths are 2.00 Å. Both Cr(1)-O(2) bond lengths are 2.01 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. 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. Both Cr(2)-O(1) bond lengths are 2.01 Å. Both Cr(2)-O(2) bond lengths are 2.01 Å. Both Cr(2)-O(4) bond lengths are 2.00 Å. 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. Both Co(1)-O(1) bond lengths are 1.90 Å. Both Co(1)-O(3) bond lengths are 1.94 Å. Both Co(1)-O(4) bond lengths are 1.89 Å. 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. Both Co(2)-O(2) bond lengths are 1.86 Å. Both Co(2)-O(3) bond lengths are 1.92 Å. Both Co(2)-O(4) bond lengths are 2.11 Å. 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 OLiCr2Co trigonal pyramids that share corners with three equivalent O(2)LiCr2Co tetrahedra, corners with three equivalent O(1)LiCr2Co trigonal pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids,  an edgeedge with one O(2)LiCr2Co tetrahedra, and  an edgeedge with one O(3)LiCrCo2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Cr(1), one Cr(2), and one Co(2) atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent O(2)LiCr2Co tetrahedra, corners with three equivalent O(1)LiCr2Co trigonal pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids,  an edgeedge with one O(1)LiCr2Co trigonal pyramid, and  an edgeedge with one O(3)LiCrCo2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Cr(1), one Co(1), and one Co(2) atom to form distorted OLiCrCo2 trigonal pyramids that share corners with three equivalent O(2)LiCr2Co tetrahedra, corners with three equivalent O(1)LiCr2Co trigonal pyramids, corners with three equivalent O(3)LiCrCo2 trigonal pyramids,  an edgeedge with one O(2)LiCr2Co tetrahedra, and  an edgeedge with one O(1)LiCr2Co trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Co(1), and one Co(2) atom.