Materials Data on Ba2AlH7 by Materials Project
Ba2AlH7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.84 Å. Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.80 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1285286
- Report Number(s):
- mp-698114
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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