Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three 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(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. 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 Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share corners with three equivalent O(1)Li4Co2 octahedra, corners with three equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(1)Li4Co2 octahedra, edges with three equivalent O(4)Li4MnCo octahedra, edges with four equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li4MnCo 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), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li4MnCo octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(3)Li4MnCo octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with three equivalent O(1)Li4Co2 octahedra, corners with three equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with three equivalent O(1)Li4Co2 octahedra, edges with four equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°.
Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three 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(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.31 Å. There is one shorter (2.06 Å) and one longer (2.18 Å) Li(1)-O(2) bond length. There is one shorter (2.09 Å) and one longer (2.10 Å) Li(1)-O(3) bond length. 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 Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(3) bond length is 2.08 Å. There is one shorter (2.05 Å) and one longer (2.24 Å) Li(2)-O(1) bond length. There is one shorter (2.05 Å) and one longer (2.17 Å) Li(2)-O(4) bond length. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Both Li(3)-O(1) bond lengths are 2.05 Å. Both Li(3)-O(3) bond lengths are 2.13 Å. Both Li(3)-O(4) bond lengths are 2.04 Å. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Mn(1)-O(2) bond lengths are 1.94 Å. Both Mn(1)-O(3) bond lengths are 1.95 Å. Both Mn(1)-O(4) bond lengths are 1.94 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. Both Co(1)-O(1) bond lengths are 1.83 Å. Both Co(1)-O(2) bond lengths are 2.15 Å. Both Co(1)-O(4) bond lengths are 1.93 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Both Co(2)-O(1) bond lengths are 2.08 Å. Both Co(2)-O(2) bond lengths are 2.03 Å. Both Co(2)-O(3) bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share corners with three equivalent O(1)Li4Co2 octahedra, corners with three equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(1)Li4Co2 octahedra, edges with three equivalent O(4)Li4MnCo octahedra, edges with four equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li4MnCo 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), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li4MnCo octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(3)Li4MnCo octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with three equivalent O(1)Li4Co2 octahedra, corners with three equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with three equivalent O(1)Li4Co2 octahedra, edges with four equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°.