Materials Data on Cs2Na2IrO4 by Materials Project
Cs2Na2IrO4 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 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Cs–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ir–O bond length. In the second Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, two Na1+, and one Ir4+ atom.