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Title: Materials Data on Ti3Al5 by Materials Project

Abstract

Al5Ti3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with eight TiTi4Al8 cuboctahedra, and faces with ten AlTi6Al6 cuboctahedra. All Ti–Ti bond lengths are 2.77 Å. All Ti–Al bond lengths are 2.85 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.88 Å) Ti–Al bond lengths. In the third Ti site, Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with twenty-four AlTi6Al6 cuboctahedra, faces with eight equivalent AlTi6Al6 cuboctahedra, and faces with ten TiTi4Al8 cuboctahedra.more » All Ti–Al bond lengths are 2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi4Al8 cuboctahedra, edges with twelve AlTi6Al6 cuboctahedra, faces with six TiTi4Al8 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with six TiTi4Al8 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1217081
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; Ti3Al5; Al-Ti
OSTI Identifier:
1672299
DOI:
10.17188/1672299

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti3Al5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672299.
Persson, Kristin, & Project, Materials. Materials Data on Ti3Al5 by Materials Project. United States. doi:10.17188/1672299.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti3Al5 by Materials Project". United States. doi:10.17188/1672299. https://www.osti.gov/servlets/purl/1672299. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672299,
title = {Materials Data on Ti3Al5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al5Ti3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with eight TiTi4Al8 cuboctahedra, and faces with ten AlTi6Al6 cuboctahedra. All Ti–Ti bond lengths are 2.77 Å. All Ti–Al bond lengths are 2.85 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.88 Å) Ti–Al bond lengths. In the third Ti site, Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with twenty-four AlTi6Al6 cuboctahedra, faces with eight equivalent AlTi6Al6 cuboctahedra, and faces with ten TiTi4Al8 cuboctahedra. All Ti–Al bond lengths are 2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi4Al8 cuboctahedra, edges with twelve AlTi6Al6 cuboctahedra, faces with six TiTi4Al8 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with six TiTi4Al8 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra.},
doi = {10.17188/1672299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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