DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TmAlFe by Materials Project

Abstract

TmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are one shorter (3.24 Å) and two longer (3.25 Å) Tm–Tm bond lengths. There are a spread of Tm–Fe bond distances ranging from 2.98–3.16 Å. There are a spread of Tm–Al bond distances ranging from 3.10–3.15 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. The Tm–Tm bond length is 3.03 Å. There are a spread of Tm–Fe bond distances ranging from 3.04–3.16 Å. There are a spread of Tm–Al bond distances ranging from 3.00–3.17 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm and six Al atoms to form FeTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Fe4 cuboctahedra, corners with six FeTm6Al6 cuboctahedra, edges with six FeTm6Al6 cuboctahedra, and faces with fourteen AlTm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.71 Å. In the second Fe site, Fe is bonded inmore » a 12-coordinate geometry to six Tm, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.86 Å. Both Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six Tm, four equivalent Fe, and two equivalent Al atoms to form distorted FeTm6Al2Fe4 cuboctahedra that share corners with six FeTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Fe4 cuboctahedra, edges with six FeTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Fe, and two equivalent Al atoms to form distorted AlTm6Al2Fe4 cuboctahedra that share corners with four FeTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al4Fe2 cuboctahedra, edges with six equivalent AlTm6Al2Fe4 cuboctahedra, faces with six FeTm6Al6 cuboctahedra, and faces with eight AlTm6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form distorted AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Al2Fe4 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, faces with six FeTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Fe4 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.70 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1216694
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; TmAlFe; Al-Fe-Tm
OSTI Identifier:
1707593
DOI:
https://doi.org/10.17188/1707593

Citation Formats

The Materials Project. Materials Data on TmAlFe by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707593.
The Materials Project. Materials Data on TmAlFe by Materials Project. United States. doi:https://doi.org/10.17188/1707593
The Materials Project. 2019. "Materials Data on TmAlFe by Materials Project". United States. doi:https://doi.org/10.17188/1707593. https://www.osti.gov/servlets/purl/1707593. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707593,
title = {Materials Data on TmAlFe by Materials Project},
author = {The Materials Project},
abstractNote = {TmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are one shorter (3.24 Å) and two longer (3.25 Å) Tm–Tm bond lengths. There are a spread of Tm–Fe bond distances ranging from 2.98–3.16 Å. There are a spread of Tm–Al bond distances ranging from 3.10–3.15 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. The Tm–Tm bond length is 3.03 Å. There are a spread of Tm–Fe bond distances ranging from 3.04–3.16 Å. There are a spread of Tm–Al bond distances ranging from 3.00–3.17 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm and six Al atoms to form FeTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Fe4 cuboctahedra, corners with six FeTm6Al6 cuboctahedra, edges with six FeTm6Al6 cuboctahedra, and faces with fourteen AlTm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Tm, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.86 Å. Both Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six Tm, four equivalent Fe, and two equivalent Al atoms to form distorted FeTm6Al2Fe4 cuboctahedra that share corners with six FeTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Fe4 cuboctahedra, edges with six FeTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Fe, and two equivalent Al atoms to form distorted AlTm6Al2Fe4 cuboctahedra that share corners with four FeTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al4Fe2 cuboctahedra, edges with six equivalent AlTm6Al2Fe4 cuboctahedra, faces with six FeTm6Al6 cuboctahedra, and faces with eight AlTm6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form distorted AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Al2Fe4 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, faces with six FeTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Fe4 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.70 Å) Al–Al bond lengths.},
doi = {10.17188/1707593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}