Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. 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 three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) 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 three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.
Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(1)-O(1) bond length is 2.24 Å. The Li(1)-O(4) bond length is 2.09 Å. Both Li(1)-O(2) bond lengths are 2.06 Å. Both Li(1)-O(3) bond lengths are 2.25 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Li(2)-O(2) bond length is 2.23 Å. The Li(2)-O(3) bond length is 2.09 Å. Both Li(2)-O(1) bond lengths are 2.07 Å. Both Li(2)-O(4) bond lengths are 2.25 Å. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Mn(1)-O(1) bond length is 1.94 Å. The Mn(1)-O(2) bond length is 1.95 Å. Both Mn(1)-O(3) bond lengths are 1.96 Å. Both Mn(1)-O(4) bond lengths are 1.96 Å. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. The Co(1)-O(3) bond length is 2.15 Å. The Co(1)-O(4) bond length is 2.14 Å. Both Co(1)-O(1) bond lengths are 2.07 Å. Both Co(1)-O(2) bond lengths are 2.08 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. 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 three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) 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 three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.