Materials Data on K3LiIrO4 by Materials Project

Abstract

K3LiIrO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.21 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Li–O bond lengths are 1.95 Å. Ir4+ is bonded in a square co-planar geometry to four O2- atoms. All Ir–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five K1+, one Li1+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Ir4+ atom.