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Title: Materials Data on Ba2MgH6 by Materials Project

Abstract

Ba2MgH6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with six equivalent BaH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent BaH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba–H bond distances ranging from 2.75–2.87 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent BaH12 cuboctahedra and faces with six equivalent BaH12 cuboctahedra. All Mg–H bond lengths are 1.98 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mg2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643370
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2MgH6; Ba-H-Mg
OSTI Identifier:
1280299
DOI:
10.17188/1280299

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2MgH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280299.
Persson, Kristin, & Project, Materials. Materials Data on Ba2MgH6 by Materials Project. United States. doi:10.17188/1280299.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2MgH6 by Materials Project". United States. doi:10.17188/1280299. https://www.osti.gov/servlets/purl/1280299. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280299,
title = {Materials Data on Ba2MgH6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2MgH6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with six equivalent BaH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent BaH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba–H bond distances ranging from 2.75–2.87 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent BaH12 cuboctahedra and faces with six equivalent BaH12 cuboctahedra. All Mg–H bond lengths are 1.98 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mg2+ atom.},
doi = {10.17188/1280299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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