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Title: Materials Data on Mg3Bi by Materials Project

Abstract

Mg3Bi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg10Bi2 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. There are two shorter (3.30 Å) and two longer (3.32 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg10Bi2 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.25 Å) and two longer (3.30 Å) Mg–Bi bond lengths. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that sharemore » corners with four equivalent MgMg8Bi4 cuboctahedra, corners with fourteen equivalent BiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg8Bi4 cuboctahedra. Both Bi–Bi bond lengths are 3.29 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1039198
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; Mg3Bi; Bi-Mg
OSTI Identifier:
1676334
DOI:
https://doi.org/10.17188/1676334

Citation Formats

The Materials Project. Materials Data on Mg3Bi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676334.
The Materials Project. Materials Data on Mg3Bi by Materials Project. United States. doi:https://doi.org/10.17188/1676334
The Materials Project. 2020. "Materials Data on Mg3Bi by Materials Project". United States. doi:https://doi.org/10.17188/1676334. https://www.osti.gov/servlets/purl/1676334. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676334,
title = {Materials Data on Mg3Bi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Bi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg10Bi2 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. There are two shorter (3.30 Å) and two longer (3.32 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg10Bi2 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.25 Å) and two longer (3.30 Å) Mg–Bi bond lengths. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with four equivalent MgMg8Bi4 cuboctahedra, corners with fourteen equivalent BiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg8Bi4 cuboctahedra. Both Bi–Bi bond lengths are 3.29 Å.},
doi = {10.17188/1676334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}