Materials Data on Mg2NiH4 by Materials Project
Mg2NiH4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Mg–H bond distances ranging from 2.07–2.36 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four H atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) Mg–H bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 2.03–2.25 Å. Ni is bonded in a tetrahedral geometry to four H atoms. There are a spread of Ni–H bond distances ranging from 1.55–1.58 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to three Mg and one Ni atom. In the second H site, H is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Ni atom. In the third H site, H is bonded in a distorted see-saw-like geometry to three equivalent Mg and one Ni atom. In the fourth H site, H is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Ni 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:
- 1285155
- Report Number(s):
- mp-697331
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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