Materials Data on LiBeH3 by Materials Project

Abstract

LiBeH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.88–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.27 Å. In the third Li1+ site, Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with five BeH4 tetrahedra and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.89–2.16 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Be–H bond distances ranging from 1.41–1.45 Å. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–H bond distances ranging from 1.39–1.44 Å. In the third Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra, corners with two BeH4 tetrahedra, and an edgeedge with one LiH6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Be–H bond distances ranging from 1.42–1.45 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the third H1- site, H1- is bonded in a 4-coordinate geometry to two Li1+ and one Be2+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and two Be2+ atoms. In the fifth H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Be2+ atoms. In the sixth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be trigonal pyramids. In the seventh H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of edge and corner-sharing HLi3Be tetrahedra. In the ninth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom.