Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, 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 Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourth Li site, Li(4) is bonded to three equivalent O(3) and three equivalent O(8) 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Co site, Co(2) is bonded to three equivalent O(6) and three equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(4) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to three equivalent Li(3) and three equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with six equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth O site, O(8) is bonded to three equivalent Li(4) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(5)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(8)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, 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 Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)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 2.12-2.22 Å. There are a spread of Li(1)-O(2) bond distances ranging from 2.12-2.22 Å. In the second Li site, Li(2) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are a spread of Li(2)-O(5) bond distances ranging from 2.10-2.29 Å. There are a spread of Li(2)-O(6) bond distances ranging from 2.11-2.25 Å. In the third Li site, Li(3) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are a spread of Li(3)-O(4) bond distances ranging from 2.11-2.21 Å. There are two shorter (2.11 Å) and one longer (2.27 Å) Li(3)-O(7) bond length. In the fourth Li site, Li(4) is bonded to three equivalent O(3) and three equivalent O(8) 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are a spread of Li(4)-O(3) bond distances ranging from 2.12-2.22 Å. There are a spread of Li(4)-O(8) bond distances ranging from 2.11-2.26 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are a spread of Mn(1)-O(2) bond distances ranging from 1.96-2.28 Å. There are a spread of Mn(1)-O(3) bond distances ranging from 1.96-2.28 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are a spread of Mn(2)-O(1) bond distances ranging from 1.95-2.28 Å. There are a spread of Mn(2)-O(4) bond distances ranging from 1.95-2.28 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are a spread of Co(1)-O(5) bond distances ranging from 1.93-2.13 Å. There are a spread of Co(1)-O(8) bond distances ranging from 1.93-2.14 Å. In the second Co site, Co(2) is bonded to three equivalent O(6) and three equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are a spread of Co(2)-O(6) bond distances ranging from 1.93-2.14 Å. There are a spread of Co(2)-O(7) bond distances ranging from 1.93-2.13 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(4) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to three equivalent Li(3) and three equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with six equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth O site, O(8) is bonded to three equivalent Li(4) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(5)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(8)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.