Materials Data on LiB3H8 by Materials Project

Abstract

LiB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four LiB3H8 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 4-coordinate geometry to four H1+ atoms. All Li–H bond lengths are 2.02 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.