Materials Data on CsMgH3 by Materials Project

Abstract

CsMgH3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Cs–H bond distances ranging from 3.11–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.33 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 0°. There are a spread of Mg–H bond distances ranging from 1.97–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted face-sharing MgH6 octahedra. There are a spread of Mg–H bond distances ranging from 1.87–2.11 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted L-shaped 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. In the fifth H1- site, H1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms.