Materials Data on Li3H4Rh by Materials Project

Abstract

Li3RhH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Li–H bond distances ranging from 1.92–2.23 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There are two shorter (2.00 Å) and four longer (2.25 Å) Li–H bond lengths. Rh is bonded in a distorted square co-planar geometry to four H atoms. All Rh–H bond lengths are 1.68 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to four Li and one Rh atom. In the second H site, H is bonded to four Li and one Rh atom to form a mixture of distorted corner and edge-sharing HLi4Rh square pyramids.