U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg3Bi by Materials Project
Abstract
Mg3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three 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 BiMg12 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1039075
- 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:
- 1719933
- DOI:
- https://doi.org/10.17188/1719933
Citation Formats
The Materials Project. Materials Data on Mg3Bi by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719933.
The Materials Project. Materials Data on Mg3Bi by Materials Project. United States. doi:https://doi.org/10.17188/1719933
The Materials Project. 2020.
"Materials Data on Mg3Bi by Materials Project". United States. doi:https://doi.org/10.17188/1719933. https://www.osti.gov/servlets/purl/1719933. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1719933,
title = {Materials Data on Mg3Bi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three 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 BiMg12 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eighteen MgMg8Bi4 cuboctahedra, faces with eight equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra.},
doi = {10.17188/1719933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}