Materials Data on BeAlH5 by Materials Project
BeAlH5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with four equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. All Be–H bond lengths are 1.43 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with four equivalent BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–H bond distances ranging from 1.71–1.73 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Be2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ 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:
- 1199686
- Report Number(s):
- mp-23720
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on BeAlH5 by Materials Project
Materials Data on AlH3 by Materials Project
Materials Data on BeH2 by Materials Project
Dataset
·
Wed Jul 22 00:00:00 EDT 2020
·
OSTI ID:1199685
Materials Data on AlH3 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1675609
Materials Data on BeH2 by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1298260