Materials Data on Rb2Na2IrO4 by Materials Project

Abstract

Rb2Na2IrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.10 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.94 Å) and one longer (1.95 Å) Ir–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom.