Li10Mn2Fe3Ni3O16 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(12), one O(7), two equivalent O(1), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Li(5)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(5), two equivalent O(11), and two equivalent O(8) atoms. In the fourth Li site, Li(4) is bonded to one O(3), one O(9), and two equivalent O(11) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-61°. In the fifth Li site, Li(5) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-61°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(6), two equivalent O(1), and two equivalent O(4) atoms. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(7) atom. In the eighth Li site, Li(8) is bonded to one O(2), one O(9), two equivalent O(11), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(8)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(5)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-49°. In the second Mn site, Mn(2) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), two equivalent O(1), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(11), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(5), one Li(6), one Li(7), one Mn(1), one Fe(2), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(7), one Mn(1), and two equivalent Fe(1) atoms to form OLi3MnFe2 octahedra that share edges with four equivalent O(4)Li3MnFeNi octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(1), one Fe(2), and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded to one Li(6), one Li(7), one Li(8), one Mn(1), one Fe(1), and one Ni(1) atom to form OLi3MnFeNi octahedra that share edges with two equivalent O(2)Li3MnFe2 octahedra, edges with two equivalent O(4)Li3MnFeNi octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLi3Fe2Ni pentagonal pyramids that share  an edgeedge with one O(2)Li3MnFe2 octahedra,  an edgeedge with one O(12)Li3MnNi2 octahedra, edges with two equivalent O(4)Li3MnFeNi octahedra, and edges with two equivalent O(8)Li3MnFeNi octahedra. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(5), one Li(6), two equivalent Li(7), two equivalent Fe(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(2), one Li(5), two equivalent Li(7), one Mn(1), and two equivalent Ni(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Fe(2), and one Ni(2) atom to form OLi3MnFeNi octahedra that share edges with two equivalent O(8)Li3MnFeNi octahedra, edges with two equivalent O(12)Li3MnNi2 octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one Li(4), one Li(8), two equivalent Li(1), one Mn(2), and two equivalent Fe(1) atoms. In the tenth O site, O(10) is bonded to one Li(6), two equivalent Li(7), one Fe(2), and two equivalent Ni(2) atoms to form distorted OLi3FeNi2 pentagonal pyramids that share  an edgeedge with one O(2)Li3MnFe2 octahedra,  an edgeedge with one O(12)Li3MnNi2 octahedra, edges with two equivalent O(4)Li3MnFeNi octahedra, and edges with two equivalent O(8)Li3MnFeNi octahedra. In the eleventh O site, O(11) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(8), one Mn(2), one Fe(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Ni(2) atoms to form OLi3MnNi2 octahedra that share edges with four equivalent O(8)Li3MnFeNi octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid.
Li10Mn2Fe3Ni3O16 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(8), and one O(9) atom. The Li(1)-O(11) bond length is 2.28 Å. The Li(1)-O(12) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.33 Å. The Li(1)-O(5) bond length is 2.10 Å. The Li(1)-O(8) bond length is 1.91 Å. The Li(1)-O(9) bond length is 2.47 Å. In the second Li site, Li(2) is bonded to one O(12), one O(7), two equivalent O(1), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Li(5)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. The Li(2)-O(12) bond length is 2.22 Å. The Li(2)-O(7) bond length is 2.17 Å. Both Li(2)-O(1) bond lengths are 2.18 Å. Both Li(2)-O(8) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(5), two equivalent O(11), and two equivalent O(8) atoms. The Li(3)-O(3) bond length is 2.41 Å. The Li(3)-O(5) bond length is 2.02 Å. Both Li(3)-O(11) bond lengths are 2.49 Å. Both Li(3)-O(8) bond lengths are 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(9), and two equivalent O(11) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-61°. The Li(4)-O(3) bond length is 1.88 Å. The Li(4)-O(9) bond length is 1.96 Å. Both Li(4)-O(11) bond lengths are 1.89 Å. In the fifth Li site, Li(5) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-61°. The Li(5)-O(6) bond length is 1.87 Å. The Li(5)-O(7) bond length is 1.87 Å. Both Li(5)-O(1) bond lengths are 1.91 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Li(6)-O(10) bond length is 2.01 Å. The Li(6)-O(6) bond length is 2.27 Å. Both Li(6)-O(1) bond lengths are 2.30 Å. Both Li(6)-O(4) bond lengths are 1.97 Å. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(7) atom. The Li(7)-O(1) bond length is 2.37 Å. The Li(7)-O(10) bond length is 1.98 Å. The Li(7)-O(2) bond length is 2.01 Å. The Li(7)-O(4) bond length is 1.99 Å. The Li(7)-O(6) bond length is 2.42 Å. The Li(7)-O(7) bond length is 2.25 Å. In the eighth Li site, Li(8) is bonded to one O(2), one O(9), two equivalent O(11), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Li(8)-O(2) bond length is 2.17 Å. The Li(8)-O(9) bond length is 2.14 Å. Both Li(8)-O(11) bond lengths are 2.12 Å. Both Li(8)-O(4) bond lengths are 2.22 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(8)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(5)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-49°. The Mn(1)-O(2) bond length is 2.04 Å. The Mn(1)-O(7) bond length is 1.95 Å. Both Mn(1)-O(1) bond lengths are 2.01 Å. Both Mn(1)-O(4) bond lengths are 2.00 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. The Mn(2)-O(12) bond length is 1.93 Å. The Mn(2)-O(9) bond length is 2.05 Å. Both Mn(2)-O(11) bond lengths are 2.13 Å. Both Mn(2)-O(8) bond lengths are 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. The Fe(1)-O(11) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 2.07 Å. The Fe(1)-O(4) bond length is 2.06 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(6) bond length is 2.04 Å. The Fe(1)-O(9) bond length is 2.12 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), two equivalent O(1), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The Fe(2)-O(10) bond length is 1.99 Å. The Fe(2)-O(3) bond length is 2.01 Å. Both Fe(2)-O(1) bond lengths are 2.19 Å. Both Fe(2)-O(8) bond lengths are 2.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(11), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Ni(1)-O(5) bond length is 2.11 Å. The Ni(1)-O(6) bond length is 2.11 Å. Both Ni(1)-O(11) bond lengths are 2.13 Å. Both Ni(1)-O(4) bond lengths are 2.09 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The Ni(2)-O(1) bond length is 2.18 Å. The Ni(2)-O(10) bond length is 2.08 Å. The Ni(2)-O(12) bond length is 2.09 Å. The Ni(2)-O(3) bond length is 2.06 Å. The Ni(2)-O(7) bond length is 2.20 Å. The Ni(2)-O(8) bond length is 2.08 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(5), one Li(6), one Li(7), one Mn(1), one Fe(2), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(7), one Mn(1), and two equivalent Fe(1) atoms to form OLi3MnFe2 octahedra that share edges with four equivalent O(4)Li3MnFeNi octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(1), one Fe(2), and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded to one Li(6), one Li(7), one Li(8), one Mn(1), one Fe(1), and one Ni(1) atom to form OLi3MnFeNi octahedra that share edges with two equivalent O(2)Li3MnFe2 octahedra, edges with two equivalent O(4)Li3MnFeNi octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLi3Fe2Ni pentagonal pyramids that share  an edgeedge with one O(2)Li3MnFe2 octahedra,  an edgeedge with one O(12)Li3MnNi2 octahedra, edges with two equivalent O(4)Li3MnFeNi octahedra, and edges with two equivalent O(8)Li3MnFeNi octahedra. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(5), one Li(6), two equivalent Li(7), two equivalent Fe(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(2), one Li(5), two equivalent Li(7), one Mn(1), and two equivalent Ni(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Fe(2), and one Ni(2) atom to form OLi3MnFeNi octahedra that share edges with two equivalent O(8)Li3MnFeNi octahedra, edges with two equivalent O(12)Li3MnNi2 octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one Li(4), one Li(8), two equivalent Li(1), one Mn(2), and two equivalent Fe(1) atoms. In the tenth O site, O(10) is bonded to one Li(6), two equivalent Li(7), one Fe(2), and two equivalent Ni(2) atoms to form distorted OLi3FeNi2 pentagonal pyramids that share  an edgeedge with one O(2)Li3MnFe2 octahedra,  an edgeedge with one O(12)Li3MnNi2 octahedra, edges with two equivalent O(4)Li3MnFeNi octahedra, and edges with two equivalent O(8)Li3MnFeNi octahedra. In the eleventh O site, O(11) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(8), one Mn(2), one Fe(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Ni(2) atoms to form OLi3MnNi2 octahedra that share edges with four equivalent O(8)Li3MnFeNi octahedra,  an edgeedge with one O(5)Li3Fe2Ni pentagonal pyramid, and  an edgeedge with one O(10)Li3FeNi2 pentagonal pyramid.