Materials Data on RbAlH4 by Materials Project

Abstract

RbAlH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.71–3.17 Å. Al3+ is bonded to five H1- atoms to form corner-sharing AlH5 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.62–1.91 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a linear geometry to one Rb1+ and two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom.