Materials Data on LiBeH3 by Materials Project

Abstract

LiBeH3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five H1- atoms to form distorted LiH5 trigonal bipyramids that share corners with four BeH4 tetrahedra, corners with four equivalent LiH4 trigonal pyramids, and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.86–2.08 Å. In the second Li1+ site, Li1+ is bonded to four H1- atoms to form LiH4 trigonal pyramids that share corners with four BeH4 tetrahedra and corners with four equivalent LiH5 trigonal bipyramids. There are a spread of Li–H bond distances ranging from 1.85–1.91 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra, corners with three equivalent LiH5 trigonal bipyramids, and corners with two equivalent LiH4 trigonal pyramids. There is two shorter (1.42 Å) and two longer (1.45 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra, a cornercorner with one LiH5 trigonal bipyramid, corners with two equivalent LiH4 trigonal pyramids, and an edgeedge with one LiH5 trigonal bipyramid. There is two shorter (1.42 Å) and two longer (1.44 Å) Be–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the fourth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the sixth H1- site, H1- is bonded in a bent 120 degrees geometry to two Be2+ atoms.