Materials Data on Cs4IrO4 by Materials Project

Cs4IrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.31 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ir4+ atom.