Li2MnCoO4 is beta Polonium-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 O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. 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 Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(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 0-9°. Co(1) is bonded to two O(1,1) and four O(2,2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 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), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with six O(2,2)Li3MnCo2 octahedra; edges with four equivalent O(2)Li3MnCo2 octahedra; and edges with eight O(1,1,1,1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with six O(2,2)Li3MnCo2 octahedra; edges with four equivalent O(2)Li3MnCo2 octahedra; and edges with eight O(1,1,1,1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
Li2MnCoO4 is beta Polonium-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 O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Both Li(1)-O(1,1) bond lengths are 2.29 Å. All Li(1)-O(2,2) bond lengths are 2.10 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 Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(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 2.30 Å. All Li(2)-O(1,1) bond lengths are 2.10 Å. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(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 0-9°. Both Mn(1)-O(2,2) bond lengths are 1.93 Å. All Mn(1)-O(1,1) bond lengths are 2.10 Å. Co(1) is bonded to two O(1,1) and four O(2,2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Both Co(1)-O(1,1) bond lengths are 1.94 Å. All Co(1)-O(2,2) bond lengths are 2.10 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The O(1)-Li(1) bond length is 2.29 Å. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with six O(2,2)Li3MnCo2 octahedra; edges with four equivalent O(2)Li3MnCo2 octahedra; and edges with eight O(1,1,1,1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The O(1)-Li(1) bond length is 2.29 Å. Both O(1)-Li(2) bond lengths are 2.10 Å. Both O(1)-Mn(1) bond lengths are 2.10 Å. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with six O(2,2)Li3MnCo2 octahedra; edges with four equivalent O(2)Li3MnCo2 octahedra; and edges with eight O(1,1,1,1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both O(1)-Li(2) bond lengths are 2.10 Å. Both O(1)-Mn(1) bond lengths are 2.10 Å. The O(1)-Co(1) bond length is 1.94 Å. In the sixth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with six O(1,1)Li3Mn2Co octahedra; edges with four equivalent O(1)Li3Mn2Co octahedra; and edges with eight O(2,2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The O(1)-Co(1) bond length is 1.94 Å.