Materials Data on LiBH4 by Materials Project
收藏DataCite Commons2021-02-04 更新2025-04-09 收录
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https://www.osti.gov/servlets/purl/1751558/
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资源简介：
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.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2020-12-30
