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Title: Materials Data on Mg64Si31Bi by Materials Project

Abstract

Mg64Si31Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with sixteen MgSi3Bi tetrahedra and edges with six MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.77 Å. In the fourth Mg site, Mg is bonded to three equivalent Si and one Bi atom to form MgSi3Bi tetrahedra that share corners with sixteen MgSi4 tetrahedra and edges with six MgSi3Bi tetrahedra. All Mg–Si bond lengths are 2.71 Å. The Mg–Bi bond length is 2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site,more » Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.« less

Publication Date:
Other Number(s):
mp-1195280
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; Mg64Si31Bi; Bi-Mg-Si
OSTI Identifier:
1705581
DOI:
https://doi.org/10.17188/1705581

Citation Formats

The Materials Project. Materials Data on Mg64Si31Bi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705581.
The Materials Project. Materials Data on Mg64Si31Bi by Materials Project. United States. doi:https://doi.org/10.17188/1705581
The Materials Project. 2020. "Materials Data on Mg64Si31Bi by Materials Project". United States. doi:https://doi.org/10.17188/1705581. https://www.osti.gov/servlets/purl/1705581. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705581,
title = {Materials Data on Mg64Si31Bi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg64Si31Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with sixteen MgSi3Bi tetrahedra and edges with six MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.77 Å. In the fourth Mg site, Mg is bonded to three equivalent Si and one Bi atom to form MgSi3Bi tetrahedra that share corners with sixteen MgSi4 tetrahedra and edges with six MgSi3Bi tetrahedra. All Mg–Si bond lengths are 2.71 Å. The Mg–Bi bond length is 2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.},
doi = {10.17188/1705581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}