Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(3)Li4MnCo octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with three equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li4MnCo octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with three equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(3), one Li(5), two equivalent Li(4), one Mn(2), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), two equivalent Li(5), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(3)Li4MnCo octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(5), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(3)Li4MnCo octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(5)Li3Mn3 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 five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Both Li(1)-O(1) bond lengths are 2.01 Å. Both Li(1)-O(5) bond lengths are 2.28 Å. Both Li(1)-O(6) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Li(2)-O(2) bond lengths are 2.15 Å. Both Li(2)-O(5) bond lengths are 2.13 Å. Both Li(2)-O(6) bond lengths are 2.09 Å. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Li(3)-O(1) bond lengths are 2.09 Å. Both Li(3)-O(3) bond lengths are 2.14 Å. Both Li(3)-O(4) bond lengths are 2.08 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Li(4)-O(1) bond length is 2.41 Å. The Li(4)-O(2) bond length is 2.22 Å. The Li(4)-O(4) bond length is 2.03 Å. The Li(4)-O(5) bond length is 2.22 Å. There is one shorter (2.06 Å) and one longer (2.08 Å) Li(4)-O(3) bond length. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. The Li(5)-O(1) bond length is 2.13 Å. The Li(5)-O(2) bond length is 2.07 Å. The Li(5)-O(3) bond length is 2.20 Å. The Li(5)-O(6) bond length is 2.23 Å. There is one shorter (2.07 Å) and one longer (2.28 Å) Li(5)-O(4) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 2.18 Å. The Mn(1)-O(4) bond length is 1.90 Å. The Mn(1)-O(5) bond length is 2.03 Å. There is one shorter (2.00 Å) and one longer (2.23 Å) Mn(1)-O(6) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Mn(2)-O(1) bond length is 1.92 Å. The Mn(2)-O(2) bond length is 1.93 Å. The Mn(2)-O(3) bond length is 1.89 Å. The Mn(2)-O(6) bond length is 1.95 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Mn(2)-O(5) bond length. Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Co(1)-O(2) bond lengths are 1.95 Å. Both Co(1)-O(3) bond lengths are 1.96 Å. Both Co(1)-O(4) bond lengths are 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(3)Li4MnCo octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with three equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li4MnCo octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with three equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(3), one Li(5), two equivalent Li(4), one Mn(2), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), two equivalent Li(5), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(3)Li4MnCo octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(5), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(3)Li4MnCo octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.