Materials Data on Na3H6Ir by Materials Project

Abstract

Na3IrH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.39–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Na–H bond distances ranging from 2.24–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.16–2.65 Å. Ir3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Ir–H bond distances ranging from 1.67–1.69 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Ir3+ atom. In the second H1- site, H1- is bonded to four Na1+ and one Ir3+ atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the third H1- site, H1- is bonded to four Na1+ and one Ir3+ atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the fourth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Ir3+ atom.