Materials Data on MgAlH5 by Materials Project
MgAlH5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with four equivalent AlH6 octahedra, and an edgeedge with one AlH6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mg–H bond distances ranging from 1.86–2.02 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra, corners with four equivalent MgH6 octahedra, and an edgeedge with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Al–H bond distances ranging from 1.68–1.79 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms.
- 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:
- 1719537
- Report Number(s):
- mp-1104429
- Country of Publication:
- United States
- Language:
- English
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