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Title: Materials Data on Mg6SiB by Materials Project

Abstract

Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.45 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent Si atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Si bond lengths are 2.74 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.

Publication Date:
Other Number(s):
mp-1017427
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; Mg6SiB; B-Mg-Si
OSTI Identifier:
1724919
DOI:
https://doi.org/10.17188/1724919

Citation Formats

The Materials Project. Materials Data on Mg6SiB by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724919.
The Materials Project. Materials Data on Mg6SiB by Materials Project. United States. doi:https://doi.org/10.17188/1724919
The Materials Project. 2020. "Materials Data on Mg6SiB by Materials Project". United States. doi:https://doi.org/10.17188/1724919. https://www.osti.gov/servlets/purl/1724919. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724919,
title = {Materials Data on Mg6SiB by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.45 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent Si atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Si bond lengths are 2.74 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.},
doi = {10.17188/1724919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}