LiCr2O3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. There are four 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. 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 corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fourth Cr site, Cr(4) 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. 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), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of distorted edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
LiCr2O3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.39 Å. The Li(1)-O(4) bond length is 2.09 Å. The Li(1)-O(5) bond length is 2.29 Å. The Li(1)-O(6) bond length is 2.35 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Li(2)-O(1) bond length is 2.17 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(3) bond length is 2.27 Å. The Li(2)-O(4) bond length is 2.23 Å. The Li(2)-O(5) bond length is 2.10 Å. The Li(2)-O(6) bond length is 2.31 Å. There are four 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Cr(1)-O(1) bond length is 2.05 Å. The Cr(1)-O(2) bond length is 2.01 Å. The Cr(1)-O(3) bond length is 2.03 Å. The Cr(1)-O(4) bond length is 2.05 Å. The Cr(1)-O(5) bond length is 2.02 Å. The Cr(1)-O(6) bond length is 2.08 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Cr(2)-O(1) bond length is 2.09 Å. The Cr(2)-O(2) bond length is 2.38 Å. The Cr(2)-O(3) bond length is 2.08 Å. The Cr(2)-O(4) bond length is 2.13 Å. The Cr(2)-O(5) bond length is 2.33 Å. The Cr(2)-O(6) bond length is 2.13 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 corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Cr(3)-O(1) bond length is 2.41 Å. The Cr(3)-O(2) bond length is 2.34 Å. The Cr(3)-O(3) bond length is 2.19 Å. The Cr(3)-O(4) bond length is 2.18 Å. The Cr(3)-O(5) bond length is 2.07 Å. The Cr(3)-O(6) bond length is 2.06 Å. In the fourth Cr site, Cr(4) 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Cr(4)-O(1) bond length is 2.02 Å. The Cr(4)-O(2) bond length is 1.99 Å. The Cr(4)-O(3) bond length is 2.06 Å. The Cr(4)-O(4) bond length is 2.12 Å. The Cr(4)-O(5) bond length is 2.06 Å. The Cr(4)-O(6) bond length is 2.05 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), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of distorted edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.