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Title: Materials Data on MgH2 by Materials Project

Abstract

MgH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.97–2.16 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-23712
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; MgH2; H-Mg
OSTI Identifier:
1199680
DOI:
https://doi.org/10.17188/1199680

Citation Formats

The Materials Project. Materials Data on MgH2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199680.
The Materials Project. Materials Data on MgH2 by Materials Project. United States. doi:https://doi.org/10.17188/1199680
The Materials Project. 2020. "Materials Data on MgH2 by Materials Project". United States. doi:https://doi.org/10.17188/1199680. https://www.osti.gov/servlets/purl/1199680. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199680,
title = {Materials Data on MgH2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.97–2.16 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms.},
doi = {10.17188/1199680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}