Materials Data on LiSc(BH4)4 by Materials Project

Abstract

LiSc(BH4)4 crystallizes in the orthorhombic Ccc2 space group. The structure is one-dimensional and consists of four LiSc(BH4)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent H+0.50+ atoms. Both Li–H bond lengths are 1.80 Å. Sc3+ is bonded in a distorted q6 geometry to ten H+0.50+ atoms. There are a spread of Sc–H bond distances ranging from 2.09–2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.