Materials Data on LiMg2H7Os by Materials Project

Abstract

LiMg2OsH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.43- atoms. All Li–H bond lengths are 2.15 Å. Mg2+ is bonded in a distorted single-bond geometry to ten H+0.43- atoms. There are a spread of Mg–H bond distances ranging from 1.88–2.37 Å. Os2- is bonded in an octahedral geometry to six equivalent H+0.43- atoms. All Os–H bond lengths are 1.71 Å. There are two inequivalent H+0.43- sites. In the first H+0.43- site, H+0.43- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second H+0.43- site, H+0.43- is bonded to one Li1+, three equivalent Mg2+, and one Os2- atom to form a mixture of distorted corner, edge, and face-sharing HLiMg3Os square pyramids.