LiCr2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Cr(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-4°.
LiCr2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Cr(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Li(1)-O(2) bond lengths are 2.11 Å. There are two shorter (2.20 Å) and two longer (2.29 Å) Li(1)-O(1) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Cr(1)-O(2) bond lengths are 2.17 Å. There are two shorter (2.07 Å) and two longer (2.08 Å) Cr(1)-O(1) bond lengths. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Cr(2)-O(2) bond lengths are 2.10 Å. There are two shorter (2.06 Å) and two longer (2.17 Å) Cr(2)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-4°.