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Title: Materials Data on Mg15B by Materials Project

Abstract

Mg15B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.24 Å. The Mg–B bond length is 2.97 Å. In the sixth Mg site,more » Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. B is bonded in a 6-coordinate geometry to six equivalent Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1023515
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; Mg15B; B-Mg
OSTI Identifier:
1651621
DOI:
https://doi.org/10.17188/1651621

Citation Formats

The Materials Project. Materials Data on Mg15B by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1651621.
The Materials Project. Materials Data on Mg15B by Materials Project. United States. doi:https://doi.org/10.17188/1651621
The Materials Project. 2017. "Materials Data on Mg15B by Materials Project". United States. doi:https://doi.org/10.17188/1651621. https://www.osti.gov/servlets/purl/1651621. Pub date:Fri Apr 21 00:00:00 EDT 2017
@article{osti_1651621,
title = {Materials Data on Mg15B by Materials Project},
author = {The Materials Project},
abstractNote = {Mg15B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.24 Å. The Mg–B bond length is 2.97 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. B is bonded in a 6-coordinate geometry to six equivalent Mg atoms.},
doi = {10.17188/1651621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}