Li2Cr3MnO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), 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 Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) 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 Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are three 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 Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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. Mn(1) is bonded to two equivalent O(2), 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 Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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(2), one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(2), one Cr(3), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids.
Li2Cr3MnO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), 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 Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(1)-O(2) bond lengths are 2.27 Å. Both Li(1)-O(3) bond lengths are 2.23 Å. Both Li(1)-O(4) bond lengths are 2.23 Å. In the second Li site, Li(2) 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 Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Li(2)-O(1) bond lengths are 2.24 Å. Both Li(2)-O(3) bond lengths are 2.17 Å. Both Li(2)-O(4) bond lengths are 2.18 Å. There are three 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 Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. Both Cr(1)-O(1) bond lengths are 1.90 Å. Both Cr(1)-O(2) bond lengths are 1.95 Å. Both Cr(1)-O(3) bond lengths are 1.98 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Cr(2)-O(1) bond lengths are 2.00 Å. Both Cr(2)-O(3) bond lengths are 2.04 Å. Both Cr(2)-O(4) bond lengths are 2.03 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 Cr(3)-O(1) bond lengths are 1.99 Å. Both Cr(3)-O(2) bond lengths are 2.00 Å. Both Cr(3)-O(4) bond lengths are 1.99 Å. Mn(1) is bonded to two equivalent O(2), 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 Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Mn(1)-O(2) bond lengths are 1.97 Å. Both Mn(1)-O(3) bond lengths are 1.98 Å. Both Mn(1)-O(4) bond lengths are 1.96 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(2), one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(2), one Cr(3), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids.