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Title: Materials Data on Th6Mg23 by Materials Project

Abstract

Mg23Th6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Th atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.43 Å. All Mg–Th bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Th atoms to form a mixture of distorted corner and face-sharing MgTh3Mg9 cuboctahedra. There are three shorter (2.92 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.45 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Th atoms to form distorted MgTh4Mg8 cuboctahedra that share corners with twelve MgTh4Mg8 cuboctahedra and faces with sixteen MgTh3Mg9 cuboctahedra. All Mg–Th bond lengths are 3.70 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Th is bonded in a 4-coordinate geometry to twelve Mg and four equivalent Th atoms. All Th–Th bond lengths are 3.72 Å.

Publication Date:
Other Number(s):
mp-570442
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; Th6Mg23; Mg-Th
OSTI Identifier:
1275705
DOI:
https://doi.org/10.17188/1275705

Citation Formats

The Materials Project. Materials Data on Th6Mg23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275705.
The Materials Project. Materials Data on Th6Mg23 by Materials Project. United States. doi:https://doi.org/10.17188/1275705
The Materials Project. 2020. "Materials Data on Th6Mg23 by Materials Project". United States. doi:https://doi.org/10.17188/1275705. https://www.osti.gov/servlets/purl/1275705. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1275705,
title = {Materials Data on Th6Mg23 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg23Th6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Th atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.43 Å. All Mg–Th bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Th atoms to form a mixture of distorted corner and face-sharing MgTh3Mg9 cuboctahedra. There are three shorter (2.92 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.45 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Th atoms to form distorted MgTh4Mg8 cuboctahedra that share corners with twelve MgTh4Mg8 cuboctahedra and faces with sixteen MgTh3Mg9 cuboctahedra. All Mg–Th bond lengths are 3.70 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Th is bonded in a 4-coordinate geometry to twelve Mg and four equivalent Th atoms. All Th–Th bond lengths are 3.72 Å.},
doi = {10.17188/1275705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}