Li4Mn2Ni3O10 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(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Li site, Li(2) 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 Ni(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Ni site, Ni(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi2MnNi3 octahedra that share  a cornercorner with one O(1)Li2MnNi3 octahedra,  a cornercorner with one O(3)Li2MnNi3 octahedra,  a cornercorner with one O(4)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li3Mn2 square pyramid, corners with two equivalent O(5)Li3MnNi square pyramids,  an edgeedge with one O(1)Li2MnNi3 octahedra, edges with four equivalent O(3)Li2MnNi3 octahedra, edges with two equivalent O(2)Li3Mn2 square pyramids, edges with two equivalent O(5)Li3MnNi square pyramids, and edges with three equivalent O(4)Li2MnNi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share  a cornercorner with one O(1)Li2MnNi3 octahedra, corners with two equivalent O(3)Li2MnNi3 octahedra, corners with three equivalent O(4)Li2MnNi2 square pyramids, corners with three equivalent O(5)Li3MnNi square pyramids,  an edgeedge with one O(3)Li2MnNi3 octahedra, edges with two equivalent O(1)Li2MnNi3 octahedra,  an edgeedge with one O(4)Li2MnNi2 square pyramid, edges with two equivalent O(2)Li3Mn2 square pyramids, and edges with two equivalent O(5)Li3MnNi square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to two equivalent Li(2), one Mn(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi2MnNi3 octahedra that share  a cornercorner with one O(1)Li2MnNi3 octahedra,  a cornercorner with one O(3)Li2MnNi3 octahedra,  a cornercorner with one O(4)Li2MnNi2 square pyramid,  a cornercorner with one O(5)Li3MnNi square pyramid, corners with two equivalent O(2)Li3Mn2 square pyramids, edges with two equivalent O(3)Li2MnNi3 octahedra, edges with four equivalent O(1)Li2MnNi3 octahedra,  an edgeedge with one O(2)Li3Mn2 square pyramid, edges with two equivalent O(5)Li3MnNi square pyramids, and edges with three equivalent O(4)Li2MnNi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(1)Li2MnNi3 octahedra,  a cornercorner with one O(3)Li2MnNi3 octahedra,  a cornercorner with one O(4)Li2MnNi2 square pyramid, corners with three equivalent O(2)Li3Mn2 square pyramids, corners with three equivalent O(5)Li3MnNi square pyramids, edges with three equivalent O(1)Li2MnNi3 octahedra, edges with three equivalent O(3)Li2MnNi3 octahedra,  an edgeedge with one O(2)Li3Mn2 square pyramid, and  an edgeedge with one O(5)Li3MnNi square pyramid. The corner-sharing octahedral tilt angles range from 11-13°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and one Ni(2) atom to form OLi3MnNi square pyramids that share  a cornercorner with one O(3)Li2MnNi3 octahedra, corners with two equivalent O(1)Li2MnNi3 octahedra, corners with three equivalent O(4)Li2MnNi2 square pyramids, corners with three equivalent O(2)Li3Mn2 square pyramids, edges with two equivalent O(1)Li2MnNi3 octahedra, edges with two equivalent O(3)Li2MnNi3 octahedra,  an edgeedge with one O(4)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li3MnNi square pyramid, and edges with two equivalent O(2)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 7-11°.
Li4Mn2Ni3O10 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(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Li(1)-O(1) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.17 Å. There is one shorter (2.07 Å) and one longer (2.20 Å) Li(1)-O(2) bond length. Both Li(1)-O(5) bond lengths are 2.08 Å. In the second Li site, Li(2) 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 Ni(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.09 Å. The Li(2)-O(5) bond length is 1.99 Å. There is one shorter (2.14 Å) and one longer (2.34 Å) Li(2)-O(3) bond length. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Mn(1)-O(1) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 2.00 Å. The Mn(1)-O(4) bond length is 2.00 Å. The Mn(1)-O(5) bond length is 1.88 Å. There is one shorter (1.89 Å) and one longer (1.92 Å) Mn(1)-O(2) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Ni(1)-O(1) bond lengths are 2.15 Å. Both Ni(1)-O(3) bond lengths are 1.97 Å. Both Ni(1)-O(4) bond lengths are 1.91 Å. In the second Ni site, Ni(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Ni(2)-O(4) bond length is 2.00 Å. The Ni(2)-O(5) bond length is 1.99 Å. There is one shorter (2.04 Å) and one longer (2.06 Å) Ni(2)-O(1) bond length. There is one shorter (2.05 Å) and one longer (2.11 Å) Ni(2)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi2MnNi3 octahedra that share  a cornercorner with one O(1)Li2MnNi3 octahedra,  a cornercorner with one O(3)Li2MnNi3 octahedra,  a cornercorner with one O(4)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li3Mn2 square pyramid, corners with two equivalent O(5)Li3MnNi square pyramids,  an edgeedge with one O(1)Li2MnNi3 octahedra, edges with four equivalent O(3)Li2MnNi3 octahedra, edges with two equivalent O(2)Li3Mn2 square pyramids, edges with two equivalent O(5)Li3MnNi square pyramids, and edges with three equivalent O(4)Li2MnNi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share  a cornercorner with one O(1)Li2MnNi3 octahedra, corners with two equivalent O(3)Li2MnNi3 octahedra, corners with three equivalent O(4)Li2MnNi2 square pyramids, corners with three equivalent O(5)Li3MnNi square pyramids,  an edgeedge with one O(3)Li2MnNi3 octahedra, edges with two equivalent O(1)Li2MnNi3 octahedra,  an edgeedge with one O(4)Li2MnNi2 square pyramid, edges with two equivalent O(2)Li3Mn2 square pyramids, and edges with two equivalent O(5)Li3MnNi square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to two equivalent Li(2), one Mn(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi2MnNi3 octahedra that share  a cornercorner with one O(1)Li2MnNi3 octahedra,  a cornercorner with one O(3)Li2MnNi3 octahedra,  a cornercorner with one O(4)Li2MnNi2 square pyramid,  a cornercorner with one O(5)Li3MnNi square pyramid, corners with two equivalent O(2)Li3Mn2 square pyramids, edges with two equivalent O(3)Li2MnNi3 octahedra, edges with four equivalent O(1)Li2MnNi3 octahedra,  an edgeedge with one O(2)Li3Mn2 square pyramid, edges with two equivalent O(5)Li3MnNi square pyramids, and edges with three equivalent O(4)Li2MnNi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(1)Li2MnNi3 octahedra,  a cornercorner with one O(3)Li2MnNi3 octahedra,  a cornercorner with one O(4)Li2MnNi2 square pyramid, corners with three equivalent O(2)Li3Mn2 square pyramids, corners with three equivalent O(5)Li3MnNi square pyramids, edges with three equivalent O(1)Li2MnNi3 octahedra, edges with three equivalent O(3)Li2MnNi3 octahedra,  an edgeedge with one O(2)Li3Mn2 square pyramid, and  an edgeedge with one O(5)Li3MnNi square pyramid. The corner-sharing octahedral tilt angles range from 11-13°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and one Ni(2) atom to form OLi3MnNi square pyramids that share  a cornercorner with one O(3)Li2MnNi3 octahedra, corners with two equivalent O(1)Li2MnNi3 octahedra, corners with three equivalent O(4)Li2MnNi2 square pyramids, corners with three equivalent O(2)Li3Mn2 square pyramids, edges with two equivalent O(1)Li2MnNi3 octahedra, edges with two equivalent O(3)Li2MnNi3 octahedra,  an edgeedge with one O(4)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li3MnNi square pyramid, and edges with two equivalent O(2)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 7-11°.