Materials Data on Li3H6Rh by Materials Project

Abstract

Li3RhH6 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 2.04–2.19 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 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.86–2.27 Å. Rh3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Rh–H bond distances ranging from 1.64–1.67 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 Rh3+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Rh3+ atom. In the third H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Rh3+ atom. In the fourth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom.