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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiBH4 by Materials Project

LiBH4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two LiBH4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Li–H bond lengths are 2.22 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two 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 two equivalent Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH4 by Materials Project

LiBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.98–2.14 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH4 by Materials Project

LiBH4 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. All Li–H bond lengths are 2.37 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.22 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH4 by Materials Project

LiBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.94–2.26 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to three equivalent Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Solid state electrolyte composites based on complex hydrides and metal doped fullerenes/fulleranes for batteries and electrochemical applications

A LiBH4—C 60 nanocomposite that displays fast lithium ionic conduction in the solid state is provided. The material is a homogenous nanocomposite that contains both LiBH 4 and a hydrogenated fullerene species. In the presence of C 60 , the lithium ion mobility of LiBH 4 is significantly enhanced in the as prepared state when compared to pure LiBH 4 . After the material is annealed the lithium ion mobility is further enhanced. Constant current cycling demonstrated that the material is stable in the presence of metallic lithium electrodes. The material can serve as a solid state electrolyte in a solid-state lithium ion battery.

25 ENERGY STORAGE↗