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Title: Materials Data on TbAlNi by Materials Project

Abstract

TbNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Tb, five Ni, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Tb–Tb bond lengths. There are a spread of Tb–Ni bond distances ranging from 2.92–3.20 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.19 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Tb, seven Ni, and five Al atoms. The Tb–Tb bond length is 2.96 Å. There are a spread of Tb–Ni bond distances ranging from 3.02–3.12 Å. There are a spread of Tb–Al bond distances ranging from 3.04–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tb and six Al atoms to form NiTb6Al6 cuboctahedra that share corners with four equivalent AlTb6Al2Ni4 cuboctahedra, corners with fourteen NiTb6Al6 cuboctahedra, edges with six NiTb6Al6 cuboctahedra, faces with four equivalent NiTb6Al2Ni4 cuboctahedra, and faces with fourteen AlTb6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the secondmore » Ni site, Ni is bonded to six Tb, four Ni, and two equivalent Al atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with eight NiTb6Al6 cuboctahedra, corners with ten AlTb6Al2Ni4 cuboctahedra, edges with two equivalent NiTb6Al2Ni4 cuboctahedra, edges with four equivalent AlTb6Al4Ni2 cuboctahedra, faces with eight AlTb6Al2Ni4 cuboctahedra, and faces with ten NiTb6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.66–2.70 Å. Both Ni–Al bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to six Tb, four equivalent Ni, and two equivalent Al atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with six NiTb6Al6 cuboctahedra, corners with twelve AlTb6Al2Ni4 cuboctahedra, edges with six NiTb6Al6 cuboctahedra, faces with eight equivalent NiTb6Al2Ni4 cuboctahedra, and faces with ten AlTb6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tb, four Ni, and two equivalent Al atoms to form distorted AlTb6Al2Ni4 cuboctahedra that share corners with four equivalent AlTb6Al4Ni2 cuboctahedra, corners with eight NiTb6Al6 cuboctahedra, edges with six equivalent AlTb6Al2Ni4 cuboctahedra, faces with eight AlTb6Al2Ni4 cuboctahedra, and faces with twelve NiTb6Al6 cuboctahedra. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded to six Tb, two equivalent Ni, and four Al atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with eight AlTb6Al2Ni4 cuboctahedra, corners with ten NiTb6Al2Ni4 cuboctahedra, edges with two equivalent AlTb6Al4Ni2 cuboctahedra, edges with four equivalent NiTb6Al2Ni4 cuboctahedra, faces with eight NiTb6Al6 cuboctahedra, and faces with ten AlTb6Al2Ni4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Al bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1217601
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; TbAlNi; Al-Ni-Tb
OSTI Identifier:
1676335
DOI:
https://doi.org/10.17188/1676335

Citation Formats

The Materials Project. Materials Data on TbAlNi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676335.
The Materials Project. Materials Data on TbAlNi by Materials Project. United States. doi:https://doi.org/10.17188/1676335
The Materials Project. 2019. "Materials Data on TbAlNi by Materials Project". United States. doi:https://doi.org/10.17188/1676335. https://www.osti.gov/servlets/purl/1676335. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676335,
title = {Materials Data on TbAlNi by Materials Project},
author = {The Materials Project},
abstractNote = {TbNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Tb, five Ni, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Tb–Tb bond lengths. There are a spread of Tb–Ni bond distances ranging from 2.92–3.20 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.19 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Tb, seven Ni, and five Al atoms. The Tb–Tb bond length is 2.96 Å. There are a spread of Tb–Ni bond distances ranging from 3.02–3.12 Å. There are a spread of Tb–Al bond distances ranging from 3.04–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tb and six Al atoms to form NiTb6Al6 cuboctahedra that share corners with four equivalent AlTb6Al2Ni4 cuboctahedra, corners with fourteen NiTb6Al6 cuboctahedra, edges with six NiTb6Al6 cuboctahedra, faces with four equivalent NiTb6Al2Ni4 cuboctahedra, and faces with fourteen AlTb6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Tb, four Ni, and two equivalent Al atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with eight NiTb6Al6 cuboctahedra, corners with ten AlTb6Al2Ni4 cuboctahedra, edges with two equivalent NiTb6Al2Ni4 cuboctahedra, edges with four equivalent AlTb6Al4Ni2 cuboctahedra, faces with eight AlTb6Al2Ni4 cuboctahedra, and faces with ten NiTb6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.66–2.70 Å. Both Ni–Al bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to six Tb, four equivalent Ni, and two equivalent Al atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with six NiTb6Al6 cuboctahedra, corners with twelve AlTb6Al2Ni4 cuboctahedra, edges with six NiTb6Al6 cuboctahedra, faces with eight equivalent NiTb6Al2Ni4 cuboctahedra, and faces with ten AlTb6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tb, four Ni, and two equivalent Al atoms to form distorted AlTb6Al2Ni4 cuboctahedra that share corners with four equivalent AlTb6Al4Ni2 cuboctahedra, corners with eight NiTb6Al6 cuboctahedra, edges with six equivalent AlTb6Al2Ni4 cuboctahedra, faces with eight AlTb6Al2Ni4 cuboctahedra, and faces with twelve NiTb6Al6 cuboctahedra. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded to six Tb, two equivalent Ni, and four Al atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with eight AlTb6Al2Ni4 cuboctahedra, corners with ten NiTb6Al2Ni4 cuboctahedra, edges with two equivalent AlTb6Al4Ni2 cuboctahedra, edges with four equivalent NiTb6Al2Ni4 cuboctahedra, faces with eight NiTb6Al6 cuboctahedra, and faces with ten AlTb6Al2Ni4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Al bond lengths.},
doi = {10.17188/1676335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}