LiCr2MnO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-18°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 12°. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 18°. Mn(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 16°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(2), and two equivalent Cr(1) atoms to form OLi2Cr3 square pyramids that share corners with four equivalent O(4)Li2MnCr2 square pyramids, edges with two equivalent O(2)Li2Cr3 square pyramids, and edges with two equivalent O(4)Li2MnCr2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi2MnCr2 square pyramids that share corners with four equivalent O(2)Li2Cr3 square pyramids, edges with two equivalent O(2)Li2Cr3 square pyramids, and edges with two equivalent O(4)Li2MnCr2 square pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(2), and one Mn(1) atom.
LiCr2MnO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-18°. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(6) bond length is 2.21 Å. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(4) bond lengths are 2.21 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 12°. The Cr(1)-O(1) bond length is 2.01 Å. The Cr(1)-O(5) bond length is 2.02 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(4) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 18°. The Cr(2)-O(2) bond length is 1.98 Å. The Cr(2)-O(3) bond length is 1.98 Å. Both Cr(2)-O(5) bond lengths are 1.91 Å. Both Cr(2)-O(6) bond lengths are 1.99 Å. Mn(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 16°. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.96 Å. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(3) bond lengths are 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(2), and two equivalent Cr(1) atoms to form OLi2Cr3 square pyramids that share corners with four equivalent O(4)Li2MnCr2 square pyramids, edges with two equivalent O(2)Li2Cr3 square pyramids, and edges with two equivalent O(4)Li2MnCr2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi2MnCr2 square pyramids that share corners with four equivalent O(2)Li2Cr3 square pyramids, edges with two equivalent O(2)Li2Cr3 square pyramids, and edges with two equivalent O(4)Li2MnCr2 square pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(2), and one Mn(1) atom.