Li2CrCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Cr(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Co(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six equivalent O(1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six O(2,2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.
Li2CrCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Both Li(1)-O(1) bond lengths are 2.31 Å. All Li(1)-O(2) bond lengths are 2.01 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Li(2)-O(2,2) bond lengths are 2.37 Å. All Li(2)-O(1,1) bond lengths are 2.00 Å. Cr(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Both Cr(1)-O(1,1) bond lengths are 2.00 Å. All Cr(1)-O(2) bond lengths are 2.01 Å. Co(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Co(1)-O(2) bond lengths are 1.93 Å. All Co(1)-O(1,1) bond lengths are 2.00 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The O(1)-Li(1) bond length is 2.31 Å. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The O(1)-Li(1) bond length is 2.31 Å. Both O(1)-Li(2) bond lengths are 2.00 Å. Both O(1)-Co(1) bond lengths are 2.00 Å. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six equivalent O(1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The O(1)-Cr(1) bond length is 2.00 Å. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six O(2,2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Both O(2)-Li(1) bond lengths are 2.01 Å. Both O(2)-Cr(1) bond lengths are 2.01 Å. The O(2)-Co(1) bond length is 1.93 Å.