Materials Data on LiAlH4 by Materials Project
LiAlH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH4 tetrahedra and edges with two equivalent LiH6 octahedra. There are a spread of Li–H bond distances ranging from 1.96–2.11 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There is one shorter (1.63 Å) and three longer (1.64 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Al3+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1690449
- Report Number(s):
- mp-1192061
- Country of Publication:
- United States
- Language:
- English
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