Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 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(4) 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 5-7°. In the second Li site, Li(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third Li site, Li(3) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(2)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 6-12°. In the fourth Li site, Li(4) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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 7-12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to two equivalent O(3) and four equivalent O(6) 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 Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(6)Li4Co2 octahedra,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with four equivalent O(5)Li3Mn3 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(3), two equivalent Li(4), and one Co(1) atom to form OLi5Co octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(3)Li5Co octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with six equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(3), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(3)Li5Co octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li4Co2 octahedra, and edges with six equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°.
Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 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(4) 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 5-7°. There are a spread of Li(1)-O(1) bond distances ranging from 2.13-2.19 Å. There are a spread of Li(1)-O(4) bond distances ranging from 2.14-2.21 Å. In the second Li site, Li(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(2)-O(3) bond length is 2.14 Å. The Li(2)-O(5) bond length is 2.23 Å. There is one shorter (2.21 Å) and one longer (2.27 Å) Li(2)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.31 Å) Li(2)-O(6) bond length. In the third Li site, Li(3) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(2)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 6-12°. The Li(3)-O(2) bond length is 2.16 Å. The Li(3)-O(6) bond length is 1.97 Å. There is one shorter (2.02 Å) and one longer (2.05 Å) Li(3)-O(3) bond length. There is one shorter (2.21 Å) and one longer (2.36 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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 7-12°. Both Li(4)-O(6) bond lengths are 2.02 Å. There are two shorter (2.06 Å) and two longer (2.25 Å) Li(4)-O(3) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Mn(1)-O(4) bond length is 1.97 Å. The Mn(1)-O(5) bond length is 1.95 Å. There is one shorter (1.97 Å) and one longer (2.28 Å) Mn(1)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.25 Å) Mn(1)-O(2) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(2) bond length is 1.97 Å. There is one shorter (1.97 Å) and one longer (2.27 Å) Mn(2)-O(4) bond length. There is one shorter (1.95 Å) and one longer (2.21 Å) Mn(2)-O(5) bond length. Co(1) is bonded to two equivalent O(3) and four equivalent O(6) 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 Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Co(1)-O(3) bond lengths are 1.79 Å. There are two shorter (1.98 Å) and two longer (2.04 Å) Co(1)-O(6) bond lengths. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(6)Li4Co2 octahedra,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with four equivalent O(5)Li3Mn3 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(3), two equivalent Li(4), and one Co(1) atom to form OLi5Co octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(3)Li5Co octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with six equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(3), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(3)Li5Co octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li4Co2 octahedra, and edges with six equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°.