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Title: Materials Data on Ce(TiAl10)2 by Materials Project

Abstract

Ti2Al20Ce crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.18 Å) and twelve longer (3.24 Å) Ce–Al bond lengths. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlCeTiAl10 cuboctahedra, and faces with six equivalent AlCeTiAl10 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Ce, one Ti, and ten Al atoms to form distorted AlCeTiAl10 cuboctahedra that share corners with fifteen equivalent AlCeTiAl10 cuboctahedra, edges with two equivalent AlCeTiAl10 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlCeTiAl10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce andmore » twelve equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-567387
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; Ce(TiAl10)2; Al-Ce-Ti
OSTI Identifier:
1273844
DOI:
https://doi.org/10.17188/1273844

Citation Formats

The Materials Project. Materials Data on Ce(TiAl10)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273844.
The Materials Project. Materials Data on Ce(TiAl10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1273844
The Materials Project. 2017. "Materials Data on Ce(TiAl10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1273844. https://www.osti.gov/servlets/purl/1273844. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1273844,
title = {Materials Data on Ce(TiAl10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2Al20Ce crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.18 Å) and twelve longer (3.24 Å) Ce–Al bond lengths. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlCeTiAl10 cuboctahedra, and faces with six equivalent AlCeTiAl10 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Ce, one Ti, and ten Al atoms to form distorted AlCeTiAl10 cuboctahedra that share corners with fifteen equivalent AlCeTiAl10 cuboctahedra, edges with two equivalent AlCeTiAl10 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlCeTiAl10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce and twelve equivalent Al atoms.},
doi = {10.17188/1273844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}