Materials Data on Rb4Mg3H10 by Materials Project

Abstract

Rb4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Rb–H bond distances ranging from 2.88–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Rb–H bond distances ranging from 2.97–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Mg–H bond length. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–H bond distances ranging from 1.90–2.13 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four Rb1+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HRb4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second H1- site, H1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to four Rb1+ and two Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mg2+ atom.