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Title: Materials Data on TiAlNi by Materials Project

Abstract

TiNiAl is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.95–3.28 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. The Ti–Ti bond length is 2.76 Å. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the fourth Ti site, Ti is bonded in amore » 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. Both Ti–Ti bond lengths are 3.05 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. In the fifth Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. There are one shorter (2.76 Å) and one longer (2.95 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. The Ti–Ti bond length is 3.28 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ti and six Al atoms to form a mixture of distorted edge and corner-sharing NiTi6Al6 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.40–2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, four Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.62 Å. Both Ni–Al bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Ti, four equivalent Ni, and two equivalent Al atoms to form a mixture of distorted edge and corner-sharing NiTi6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ti, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.59 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ti, two equivalent Ni, and four Al atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Al–Al bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1217084
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; TiAlNi; Al-Ni-Ti
OSTI Identifier:
1688063
DOI:
https://doi.org/10.17188/1688063

Citation Formats

The Materials Project. Materials Data on TiAlNi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688063.
The Materials Project. Materials Data on TiAlNi by Materials Project. United States. doi:https://doi.org/10.17188/1688063
The Materials Project. 2019. "Materials Data on TiAlNi by Materials Project". United States. doi:https://doi.org/10.17188/1688063. https://www.osti.gov/servlets/purl/1688063. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688063,
title = {Materials Data on TiAlNi by Materials Project},
author = {The Materials Project},
abstractNote = {TiNiAl is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.95–3.28 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. The Ti–Ti bond length is 2.76 Å. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. Both Ti–Ti bond lengths are 3.05 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. In the fifth Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. There are one shorter (2.76 Å) and one longer (2.95 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. The Ti–Ti bond length is 3.28 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ti and six Al atoms to form a mixture of distorted edge and corner-sharing NiTi6Al6 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.40–2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, four Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.62 Å. Both Ni–Al bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Ti, four equivalent Ni, and two equivalent Al atoms to form a mixture of distorted edge and corner-sharing NiTi6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ti, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.59 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ti, two equivalent Ni, and four Al atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Al–Al bond lengths.},
doi = {10.17188/1688063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}