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Title: Materials Data on Th(Al10V)2 by Materials Project

Abstract

ThV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.15 Å) and twelve longer (3.23 Å) Th–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlThAl10V cuboctahedra, and faces with six equivalent AlThAl10V cuboctahedra. There are six shorter (2.58 Å) and six longer (2.81 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Th and twelve equivalent Al atoms. All Al–Al bond lengths are 3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the third Al site, Al is bonded to one Th, one V, and ten Al atoms to form distorted AlThAl10V cuboctahedra that share corners with fifteen equivalent AlThAl10V cuboctahedra, edges with two equivalent AlThAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and facesmore » with fifteen equivalent AlThAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å.« less

Publication Date:
Other Number(s):
mp-1194657
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; Th(Al10V)2; Al-Th-V
OSTI Identifier:
1727151
DOI:
https://doi.org/10.17188/1727151

Citation Formats

The Materials Project. Materials Data on Th(Al10V)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727151.
The Materials Project. Materials Data on Th(Al10V)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727151
The Materials Project. 2020. "Materials Data on Th(Al10V)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727151. https://www.osti.gov/servlets/purl/1727151. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1727151,
title = {Materials Data on Th(Al10V)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ThV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.15 Å) and twelve longer (3.23 Å) Th–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlThAl10V cuboctahedra, and faces with six equivalent AlThAl10V cuboctahedra. There are six shorter (2.58 Å) and six longer (2.81 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Th and twelve equivalent Al atoms. All Al–Al bond lengths are 3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the third Al site, Al is bonded to one Th, one V, and ten Al atoms to form distorted AlThAl10V cuboctahedra that share corners with fifteen equivalent AlThAl10V cuboctahedra, edges with two equivalent AlThAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlThAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å.},
doi = {10.17188/1727151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}