Li6Mn3CoO10 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(3)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 three equivalent O(2) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third Li site, Li(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Li site, Li(4) is bonded to three equivalent O(4) and three equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(6)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the fifth Li site, Li(5) is bonded to three equivalent O(10) and three equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(6)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth Li site, Li(6) is bonded to three equivalent O(5) and three equivalent O(9) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(6) 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 three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Co(1) is bonded to three equivalent O(3) and three equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(6)Li3Mn3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to three equivalent Li(3) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(8)Li3Mn3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, edges with three equivalent O(8)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to three equivalent Li(4) and three equivalent Mn(2) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Mn3 octahedra, corners with three equivalent O(9)Li6 octahedra, edges with three equivalent O(8)Li3Mn3 octahedra, edges with three equivalent O(9)Li6 octahedra, and edges with six equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the fifth O site, O(5) is bonded to three equivalent Li(5) and three equivalent Li(6) atoms to form OLi6 octahedra that share corners with three equivalent O(10)Li3Mn3 octahedra, corners with three equivalent O(9)Li6 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, edges with three equivalent O(9)Li6 octahedra, and edges with six equivalent O(5)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth O site, O(8) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with six equivalent O(8)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the ninth O site, O(9) is bonded to three equivalent Li(4) and three equivalent Li(6) atoms to form OLi6 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(5)Li6 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(5)Li6 octahedra, and edges with six equivalent O(9)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the tenth O site, O(10) is bonded to three equivalent Li(5) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(5)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(5)Li6 octahedra, and edges with six equivalent O(10)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-12°.
Li6Mn3CoO10 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two shorter (2.16 Å) and one longer (2.20 Å) Li(1)-O(1) bond length. All Li(1)-O(6) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two shorter (2.20 Å) and one longer (2.21 Å) Li(2)-O(2) bond length. There are two shorter (2.09 Å) and one longer (2.27 Å) Li(2)-O(7) bond length. In the third Li site, Li(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. There are two shorter (2.07 Å) and one longer (2.22 Å) Li(3)-O(3) bond length. There are two shorter (2.19 Å) and one longer (2.30 Å) Li(3)-O(8) bond length. In the fourth Li site, Li(4) is bonded to three equivalent O(4) and three equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(6)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two shorter (2.30 Å) and one longer (2.50 Å) Li(4)-O(4) bond length. There are two shorter (1.99 Å) and one longer (2.02 Å) Li(4)-O(9) bond length. In the fifth Li site, Li(5) is bonded to three equivalent O(10) and three equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(6)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two shorter (2.29 Å) and one longer (2.43 Å) Li(5)-O(10) bond length. There are two shorter (2.00 Å) and one longer (2.06 Å) Li(5)-O(5) bond length. In the sixth Li site, Li(6) is bonded to three equivalent O(5) and three equivalent O(9) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two shorter (2.09 Å) and one longer (2.28 Å) Li(6)-O(5) bond length. There are two shorter (2.10 Å) and one longer (2.21 Å) Li(6)-O(9) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are two shorter (1.97 Å) and one longer (2.25 Å) Mn(1)-O(1) bond length. There are two shorter (1.94 Å) and one longer (2.16 Å) Mn(1)-O(10) bond length. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are two shorter (1.94 Å) and one longer (2.14 Å) Mn(2)-O(4) bond length. There are two shorter (1.97 Å) and one longer (2.21 Å) Mn(2)-O(8) bond length. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(6) 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 three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two shorter (1.96 Å) and one longer (2.26 Å) Mn(3)-O(2) bond length. There are two shorter (1.97 Å) and one longer (2.29 Å) Mn(3)-O(6) bond length. Co(1) is bonded to three equivalent O(3) and three equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are two shorter (2.02 Å) and one longer (2.13 Å) Co(1)-O(3) bond length. There are two shorter (2.02 Å) and one longer (2.12 Å) Co(1)-O(7) bond length. There are ten inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(6)Li3Mn3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to three equivalent Li(3) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(8)Li3Mn3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, edges with three equivalent O(8)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to three equivalent Li(4) and three equivalent Mn(2) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Mn3 octahedra, corners with three equivalent O(9)Li6 octahedra, edges with three equivalent O(8)Li3Mn3 octahedra, edges with three equivalent O(9)Li6 octahedra, and edges with six equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the fifth O site, O(5) is bonded to three equivalent Li(5) and three equivalent Li(6) atoms to form OLi6 octahedra that share corners with three equivalent O(10)Li3Mn3 octahedra, corners with three equivalent O(9)Li6 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, edges with three equivalent O(9)Li6 octahedra, and edges with six equivalent O(5)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth O site, O(8) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with six equivalent O(8)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the ninth O site, O(9) is bonded to three equivalent Li(4) and three equivalent Li(6) atoms to form OLi6 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(5)Li6 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(5)Li6 octahedra, and edges with six equivalent O(9)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the tenth O site, O(10) is bonded to three equivalent Li(5) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(5)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(5)Li6 octahedra, and edges with six equivalent O(10)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-12°.