Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)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 three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. 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 four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)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, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), one 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(4)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with four equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Li(1)-O(3) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.10 Å. There is one shorter (2.08 Å) and one longer (2.16 Å) Li(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.46 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)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 three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.08 Å. There is one shorter (2.11 Å) and one longer (2.26 Å) Li(2)-O(3) bond length. There is one shorter (2.18 Å) and one longer (2.27 Å) Li(2)-O(4) bond length. 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 four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(3) bond lengths are 2.33 Å. Both Mn(1)-O(4) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)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, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Mn(2)-O(1) bond length is 2.31 Å. The Mn(2)-O(4) bond length is 2.34 Å. Both Mn(2)-O(2) bond lengths are 1.95 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn(2)-O(3) bond length. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Co(1)-O(1) bond lengths are 1.96 Å. Both Co(1)-O(2) bond lengths are 2.24 Å. Both Co(1)-O(4) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), one 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(4)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with four equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.