Materials Data on BaMgH4 by Materials Project
BaMgH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.01 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–H bond distances ranging from 1.89–2.11 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
- 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:
- 1280350
- Report Number(s):
- mp-643718
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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