LiCr2Mn2O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(2), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Mn(1), and one Mn(2) atom.
LiCr2Mn2O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Li(1)-O(1) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.24 Å. Both Li(1)-O(4) bond lengths are 2.20 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.00 Å. Both Cr(1)-O(2) bond lengths are 2.02 Å. Both Cr(1)-O(3) bond lengths are 2.01 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. Both Cr(2)-O(2) bond lengths are 1.91 Å. Both Cr(2)-O(3) bond lengths are 1.94 Å. Both Cr(2)-O(4) bond lengths are 1.99 Å. 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(3) bond lengths are 1.95 Å. Both Mn(1)-O(4) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.93 Å. Both Mn(2)-O(2) bond lengths are 1.94 Å. Both Mn(2)-O(4) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(2), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Mn(1), and one Mn(2) atom.