Li2Cr3O6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Cr(3)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, edges with three equivalent Cr(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-45°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the third Cr site, Cr(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids.
Li2Cr3O6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Cr(3)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(2) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.30 Å. The Li(1)-O(4) bond length is 2.24 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(6) bond length is 2.29 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. The Li(2)-O(1) bond length is 2.20 Å. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.26 Å. The Li(2)-O(4) bond length is 2.21 Å. The Li(2)-O(5) bond length is 2.10 Å. The Li(2)-O(6) bond length is 2.25 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, edges with three equivalent Cr(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-45°. The Cr(1)-O(1) bond length is 1.93 Å. The Cr(1)-O(2) bond length is 1.97 Å. The Cr(1)-O(3) bond length is 1.96 Å. The Cr(1)-O(4) bond length is 1.97 Å. The Cr(1)-O(5) bond length is 1.97 Å. The Cr(1)-O(6) bond length is 1.95 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. The Cr(2)-O(1) bond length is 2.06 Å. The Cr(2)-O(2) bond length is 2.06 Å. The Cr(2)-O(3) bond length is 2.02 Å. The Cr(2)-O(4) bond length is 2.02 Å. The Cr(2)-O(5) bond length is 2.01 Å. The Cr(2)-O(6) bond length is 2.01 Å. In the third Cr site, Cr(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-45°. The Cr(3)-O(1) bond length is 2.02 Å. The Cr(3)-O(2) bond length is 1.99 Å. The Cr(3)-O(3) bond length is 2.01 Å. The Cr(3)-O(4) bond length is 2.02 Å. The Cr(3)-O(5) bond length is 2.02 Å. The Cr(3)-O(6) bond length is 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids.