Materials Data on Mg2NiH4 by Materials Project
Abstract
Mg2NiH4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.16–2.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.53 Å) and two longer (1.54 Å) Ni–H bond length. In the second Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge and corner-sharing HMg4Ni square pyramids. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent Mg and one Ni atom. In the third H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids. In the fourth H site, H is bonded to four equivalent Mg and onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1180401
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Mg2NiH4; H-Mg-Ni
- OSTI Identifier:
- 1674712
- DOI:
- https://doi.org/10.17188/1674712
Citation Formats
The Materials Project. Materials Data on Mg2NiH4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674712.
The Materials Project. Materials Data on Mg2NiH4 by Materials Project. United States. doi:https://doi.org/10.17188/1674712
The Materials Project. 2020.
"Materials Data on Mg2NiH4 by Materials Project". United States. doi:https://doi.org/10.17188/1674712. https://www.osti.gov/servlets/purl/1674712. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1674712,
title = {Materials Data on Mg2NiH4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2NiH4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.16–2.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.53 Å) and two longer (1.54 Å) Ni–H bond length. In the second Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge and corner-sharing HMg4Ni square pyramids. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent Mg and one Ni atom. In the third H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids. In the fourth H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids.},
doi = {10.17188/1674712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}