Materials Data on Li2CrCuO4 by Materials Project

Abstract

Li2CrCuO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.05 Å) and two longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.05 Å) and two longer (2.22 Å) Li–O bond lengths. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.00 Å) and four longer (2.05 Å) Cr–O bond lengths. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (1.96 Å) and four longer (2.05 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cr5+, and one Cu1+ atom to form OLi3Cr2Cu octahedra that share corners with six OLi3Cr2Cu octahedra and edges with twelve OLi3CrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–Li bond length is 2.26 Å. In the second O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Cu1+ atoms to form OLi3CrCu2 octahedra that share corners with six OLi3CrCu2 octahedra and edges with twelve OLi3Cr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Cr5+, and one Cu1+ atom to form OLi3Cr2Cu octahedra that share corners with six OLi3Cr2Cu octahedra and edges with twelve OLi3CrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Cu1+ atoms to form OLi3CrCu2 octahedra that share corners with six OLi3CrCu2 octahedra and edges with twelve OLi3Cr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Cr bond length is 2.00 Å. In the fifth O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Cu1+ atoms to form OLi3CrCu2 octahedra that share corners with six OLi3CrCu2 octahedra and edges with twelve OLi3Cr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.05 Å) and one longer (2.22 Å) O–Li bond lengths. Both O–Cu bond lengths are 2.05 Å.