Li3Cr3Mn5O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(12) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the third Li site, Li(3) is bonded to one O(11), one O(7), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(6), one O(7), two equivalent O(4), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to one O(10), one O(2), two equivalent O(12), and two equivalent O(9) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(10), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(1), one Cr(3), and two equivalent Mn(3) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(6)LiMn2Cr trigonal pyramid, corners with two equivalent O(7)LiMn2Cr trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids, corners with four equivalent O(9)LiMnCr2 trigonal pyramids, and  an edgeedge with one O(5)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Cr(1), and two equivalent Mn(2) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(5)LiMn3 trigonal pyramid, corners with three equivalent O(11)LiMn2Cr trigonal pyramids,  an edgeedge with one O(6)LiMn2Cr trigonal pyramid, and edges with two equivalent O(4)LiMnCr2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Cr(1), one Cr(2), and one Mn(2) atom to form distorted OLiMnCr2 trigonal pyramids that share  a cornercorner with one O(2)LiMn2Cr trigonal pyramid,  a cornercorner with one O(6)LiMn2Cr trigonal pyramid,  a cornercorner with one O(7)LiMn2Cr trigonal pyramid,  a cornercorner with one O(4)LiMnCr2 trigonal pyramid, corners with two equivalent O(11)LiMn2Cr trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids,  an edgeedge with one O(3)LiMn2Cr trigonal pyramid,  an edgeedge with one O(6)LiMn2Cr trigonal pyramid, and  an edgeedge with one O(4)LiMnCr2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(3)LiMn2Cr trigonal pyramid, corners with two equivalent O(7)LiMn2Cr trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids, and  an edgeedge with one O(2)LiMn2Cr trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Cr(2), and two equivalent Mn(2) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(2)LiMn2Cr trigonal pyramid,  a cornercorner with one O(7)LiMn2Cr trigonal pyramid, corners with two equivalent O(11)LiMn2Cr trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids,  an edgeedge with one O(3)LiMn2Cr trigonal pyramid, and edges with two equivalent O(4)LiMnCr2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(3), one Cr(2), and two equivalent Mn(3) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(11)LiMn2Cr trigonal pyramid,  a cornercorner with one O(6)LiMn2Cr trigonal pyramid, corners with two equivalent O(2)LiMn2Cr trigonal pyramids, corners with two equivalent O(5)LiMn3 trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids, and edges with two equivalent O(9)LiMnCr2 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded to one Li(3), one Cr(2), one Cr(3), and one Mn(3) atom to form distorted OLiMnCr2 trigonal pyramids that share  a cornercorner with one O(11)LiMn2Cr trigonal pyramid,  a cornercorner with one O(6)LiMn2Cr trigonal pyramid,  a cornercorner with one O(7)LiMn2Cr trigonal pyramid,  a cornercorner with one O(5)LiMn3 trigonal pyramid,  a cornercorner with one O(9)LiMnCr2 trigonal pyramid, corners with two equivalent O(2)LiMn2Cr trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids,  an edgeedge with one O(7)LiMn2Cr trigonal pyramid, and  an edgeedge with one O(9)LiMnCr2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Mn(3) atoms. In the eleventh O site, O(11) is bonded to one Li(3), one Cr(1), and two equivalent Mn(2) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(7)LiMn2Cr trigonal pyramid, corners with two equivalent O(6)LiMn2Cr trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids, corners with three equivalent O(3)LiMn2Cr trigonal pyramids, and corners with four equivalent O(4)LiMnCr2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cr(3), one Mn(1), and one Mn(3) atom.
Li3Cr3Mn5O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(6) bond length is 2.03 Å. Both Li(1)-O(4) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(12) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.05 Å. Both Li(2)-O(12) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(11), one O(7), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(3)-O(11) bond length is 2.02 Å. The Li(3)-O(7) bond length is 2.06 Å. Both Li(3)-O(9) bond lengths are 1.95 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The Cr(1)-O(11) bond length is 2.03 Å. The Cr(1)-O(3) bond length is 2.02 Å. Both Cr(1)-O(1) bond lengths are 2.00 Å. Both Cr(1)-O(4) bond lengths are 2.01 Å. In the second Cr site, Cr(2) is bonded to one O(6), one O(7), two equivalent O(4), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The Cr(2)-O(6) bond length is 2.02 Å. The Cr(2)-O(7) bond length is 2.04 Å. Both Cr(2)-O(4) bond lengths are 2.00 Å. Both Cr(2)-O(9) bond lengths are 2.02 Å. In the third Cr site, Cr(3) is bonded to one O(10), one O(2), two equivalent O(12), and two equivalent O(9) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The Cr(3)-O(10) bond length is 2.00 Å. The Cr(3)-O(2) bond length is 2.03 Å. Both Cr(3)-O(12) bond lengths are 2.03 Å. Both Cr(3)-O(9) bond lengths are 2.02 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The Mn(1)-O(5) bond length is 1.99 Å. The Mn(1)-O(8) bond length is 1.94 Å. Both Mn(1)-O(1) bond lengths are 1.92 Å. Both Mn(1)-O(12) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The Mn(2)-O(1) bond length is 1.93 Å. The Mn(2)-O(11) bond length is 1.96 Å. The Mn(2)-O(3) bond length is 1.95 Å. The Mn(2)-O(4) bond length is 1.95 Å. The Mn(2)-O(6) bond length is 1.96 Å. The Mn(2)-O(8) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The Mn(3)-O(10) bond length is 1.93 Å. The Mn(3)-O(12) bond length is 1.95 Å. The Mn(3)-O(2) bond length is 1.96 Å. The Mn(3)-O(5) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.96 Å. The Mn(3)-O(9) bond length is 1.93 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(1), one Cr(3), and two equivalent Mn(3) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(6)LiMn2Cr trigonal pyramid, corners with two equivalent O(7)LiMn2Cr trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids, corners with four equivalent O(9)LiMnCr2 trigonal pyramids, and  an edgeedge with one O(5)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Cr(1), and two equivalent Mn(2) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(5)LiMn3 trigonal pyramid, corners with three equivalent O(11)LiMn2Cr trigonal pyramids,  an edgeedge with one O(6)LiMn2Cr trigonal pyramid, and edges with two equivalent O(4)LiMnCr2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Cr(1), one Cr(2), and one Mn(2) atom to form distorted OLiMnCr2 trigonal pyramids that share  a cornercorner with one O(2)LiMn2Cr trigonal pyramid,  a cornercorner with one O(6)LiMn2Cr trigonal pyramid,  a cornercorner with one O(7)LiMn2Cr trigonal pyramid,  a cornercorner with one O(4)LiMnCr2 trigonal pyramid, corners with two equivalent O(11)LiMn2Cr trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids,  an edgeedge with one O(3)LiMn2Cr trigonal pyramid,  an edgeedge with one O(6)LiMn2Cr trigonal pyramid, and  an edgeedge with one O(4)LiMnCr2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(3)LiMn2Cr trigonal pyramid, corners with two equivalent O(7)LiMn2Cr trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids, and  an edgeedge with one O(2)LiMn2Cr trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Cr(2), and two equivalent Mn(2) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(2)LiMn2Cr trigonal pyramid,  a cornercorner with one O(7)LiMn2Cr trigonal pyramid, corners with two equivalent O(11)LiMn2Cr trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids,  an edgeedge with one O(3)LiMn2Cr trigonal pyramid, and edges with two equivalent O(4)LiMnCr2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(3), one Cr(2), and two equivalent Mn(3) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(11)LiMn2Cr trigonal pyramid,  a cornercorner with one O(6)LiMn2Cr trigonal pyramid, corners with two equivalent O(2)LiMn2Cr trigonal pyramids, corners with two equivalent O(5)LiMn3 trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids, and edges with two equivalent O(9)LiMnCr2 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded to one Li(3), one Cr(2), one Cr(3), and one Mn(3) atom to form distorted OLiMnCr2 trigonal pyramids that share  a cornercorner with one O(11)LiMn2Cr trigonal pyramid,  a cornercorner with one O(6)LiMn2Cr trigonal pyramid,  a cornercorner with one O(7)LiMn2Cr trigonal pyramid,  a cornercorner with one O(5)LiMn3 trigonal pyramid,  a cornercorner with one O(9)LiMnCr2 trigonal pyramid, corners with two equivalent O(2)LiMn2Cr trigonal pyramids, corners with two equivalent O(4)LiMnCr2 trigonal pyramids,  an edgeedge with one O(7)LiMn2Cr trigonal pyramid, and  an edgeedge with one O(9)LiMnCr2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Mn(3) atoms. In the eleventh O site, O(11) is bonded to one Li(3), one Cr(1), and two equivalent Mn(2) atoms to form distorted OLiMn2Cr trigonal pyramids that share  a cornercorner with one O(7)LiMn2Cr trigonal pyramid, corners with two equivalent O(6)LiMn2Cr trigonal pyramids, corners with two equivalent O(9)LiMnCr2 trigonal pyramids, corners with three equivalent O(3)LiMn2Cr trigonal pyramids, and corners with four equivalent O(4)LiMnCr2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cr(3), one Mn(1), and one Mn(3) atom.