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Title: Materials Data on TaTiAl6 by Materials Project

Abstract

TiTaAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Ti–Al bond lengths. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.90 Å) Ta–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with four equivalentmore » TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. 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 TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Ta, and eight Al atoms to form AlTa2Ti2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Ti2Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.« less

Publication Date:
Other Number(s):
mp-1217891
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; TaTiAl6; Al-Ta-Ti
OSTI Identifier:
1666669
DOI:
https://doi.org/10.17188/1666669

Citation Formats

The Materials Project. Materials Data on TaTiAl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666669.
The Materials Project. Materials Data on TaTiAl6 by Materials Project. United States. doi:https://doi.org/10.17188/1666669
The Materials Project. 2020. "Materials Data on TaTiAl6 by Materials Project". United States. doi:https://doi.org/10.17188/1666669. https://www.osti.gov/servlets/purl/1666669. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1666669,
title = {Materials Data on TaTiAl6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTaAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Ti–Al bond lengths. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.90 Å) Ta–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. 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 TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Ta, and eight Al atoms to form AlTa2Ti2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Ti2Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.},
doi = {10.17188/1666669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}