Materials Data on LiBeH3 by Materials Project

Abstract

LiBeH3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent BeH4 tetrahedra and edges with two equivalent LiH6 octahedra. There are a spread of Li–H bond distances ranging from 1.86–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.20 Å. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two equivalent BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There is two shorter (1.41 Å) and two longer (1.49 Å) Be–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Be2+ atoms.