Materials Data on Rb2MgH4 by Materials Project

Abstract

Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three H1- atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Rb–H bond lengths. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.88 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.