Materials Data on Cs4Mg3H10 by Materials Project

Abstract

Cs4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.18 Å. There are two inequivalent Mg2+ sites. In the first 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 8°. There are a spread of Mg–H bond distances ranging from 1.90–2.09 Å. In the second 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 (2.00 Å) Mg–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.