Materials Data on LiBeH3 by Materials Project

Abstract

LiBeH3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.96–2.23 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There is two shorter (1.41 Å) and two longer (1.43 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There is two shorter (1.40 Å) and two longer (1.43 Å) Be–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Be2+ atoms.