Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with five equivalent O(1)Li3MnCo2 octahedra, and edges with seven equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(2)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with five equivalent O(2)Li3Mn2Co octahedra, and edges with seven equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are a spread of Li(1)-O(1) bond distances ranging from 2.10-2.33 Å. There are two shorter (2.15 Å) and one longer (2.20 Å) Li(1)-O(2) bond length. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Mn(1)-O(1) bond lengths are 1.94 Å. There are two shorter (1.99 Å) and two longer (2.28 Å) Mn(1)-O(2) bond lengths. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Co(1)-O(2) bond lengths are 1.93 Å. There are two shorter (2.07 Å) and two longer (2.13 Å) Co(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with five equivalent O(1)Li3MnCo2 octahedra, and edges with seven equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(2)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with five equivalent O(2)Li3Mn2Co octahedra, and edges with seven equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.