Materials Data on Li3H6Ir by Materials Project

Abstract

Li3IrH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.89–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There is one shorter (1.87 Å) and two longer (2.01 Å) Li–H bond length. Ir3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Ir–H bond distances ranging from 1.66–1.68 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one Ir3+ atom. In the third H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ir3+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to two Li1+ and one Ir3+ atom.