Materials Data on LiCrO2 by Materials Project

Abstract

LiCrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. 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, and edges with eight equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.04 Å) and two longer (2.38 Å) Li–O bond lengths. Cr3+ 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 CrO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.02 Å) and four longer (2.04 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.04 Å) and one longer (2.38 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.02 Å) and two longer (2.04 Å) O–Cr bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.