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Title: Materials Data on BaMg2 by Materials Project

Abstract

Mg2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.85–3.92 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ba and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to six equivalent Ba and six Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1194356
Report Number(s):
mp-1935
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaMg2; Ba-Mg

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaMg2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1194356.
Persson, Kristin, & Project, Materials. Materials Data on BaMg2 by Materials Project. United States. https://doi.org/10.17188/1194356
Persson, Kristin, and Project, Materials. Tue . "Materials Data on BaMg2 by Materials Project". United States. https://doi.org/10.17188/1194356. https://www.osti.gov/servlets/purl/1194356.
@article{osti_1194356,
title = {Materials Data on BaMg2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.85–3.92 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ba and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to six equivalent Ba and six Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å.},
doi = {10.17188/1194356},
url = {https://www.osti.gov/biblio/1194356}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}