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 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(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with six 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 one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with four equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(4)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(5)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(4)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
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 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(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Both Li(1)-O(1) bond lengths are 2.08 Å. Both Li(1)-O(3) bond lengths are 2.10 Å. Both Li(1)-O(4) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(2)-O(1) bond length is 2.33 Å. The Li(2)-O(2) bond length is 2.17 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.14 Å. The Li(2)-O(5) bond length is 2.15 Å. The Li(2)-O(6) bond length is 2.10 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(3)-O(1) bond length is 2.02 Å. The Li(3)-O(2) bond length is 2.15 Å. The Li(3)-O(3) bond length is 2.35 Å. The Li(3)-O(4) bond length is 2.16 Å. The Li(3)-O(5) bond length is 2.10 Å. The Li(3)-O(6) bond length is 2.16 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(4)-O(1) bond length is 2.11 Å. The Li(4)-O(2) bond length is 2.16 Å. The Li(4)-O(3) bond length is 2.12 Å. The Li(4)-O(4) bond length is 2.11 Å. The Li(4)-O(5) bond length is 2.22 Å. The Li(4)-O(6) bond length is 2.11 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There is one shorter (1.94 Å) and one longer (1.96 Å) Mn(1)-O(1) bond length. There is one shorter (1.94 Å) and one longer (1.97 Å) Mn(1)-O(3) bond length. Both Mn(1)-O(4) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There is one shorter (1.95 Å) and one longer (1.98 Å) Mn(2)-O(2) bond length. There is one shorter (1.94 Å) and one longer (2.22 Å) Mn(2)-O(5) bond length. There is one shorter (1.99 Å) and one longer (2.24 Å) Mn(2)-O(6) bond length. Co(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Co(1)-O(2) bond lengths are 2.18 Å. Both Co(1)-O(5) bond lengths are 1.95 Å. Both Co(1)-O(6) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with four equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(4)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(5)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(4)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(5)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li4Mn2 octahedra,  a cornercorner with one O(4)Li4Mn2 octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li4Mn2 octahedra,  an edgeedge with one O(4)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°.