Materials Data on RbLiCrO4 by Materials Project

Abstract

RbLiCrO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.19 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All Cr–O bond lengths are 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one Cr6+ atom.