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Title: Materials Data on MgBi by Materials Project

Abstract

MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Bi atoms to form a mixture of distorted corner and face-sharing MgMg5Bi7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. There are a spread of Mg–Bi bond distances ranging from 3.34–3.62 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.30 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.19–3.44 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Mg and three equivalent Bi atoms. There are one shorter (3.26 Å) and two longer (3.63 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 12-coordinate geometry to six Mg and six Bi atoms. There are two shorter (3.37 Å) and one longer (3.63more » Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to seven Mg and one Bi atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1039334
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; MgBi; Bi-Mg
OSTI Identifier:
1654184
DOI:
https://doi.org/10.17188/1654184

Citation Formats

The Materials Project. Materials Data on MgBi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654184.
The Materials Project. Materials Data on MgBi by Materials Project. United States. doi:https://doi.org/10.17188/1654184
The Materials Project. 2020. "Materials Data on MgBi by Materials Project". United States. doi:https://doi.org/10.17188/1654184. https://www.osti.gov/servlets/purl/1654184. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654184,
title = {Materials Data on MgBi by Materials Project},
author = {The Materials Project},
abstractNote = {MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Bi atoms to form a mixture of distorted corner and face-sharing MgMg5Bi7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. There are a spread of Mg–Bi bond distances ranging from 3.34–3.62 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.30 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.19–3.44 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Mg and three equivalent Bi atoms. There are one shorter (3.26 Å) and two longer (3.63 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 12-coordinate geometry to six Mg and six Bi atoms. There are two shorter (3.37 Å) and one longer (3.63 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to seven Mg and one Bi atom.},
doi = {10.17188/1654184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}