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Title: Materials Data on Al5FeNi by Materials Project

Abstract

Al5FeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.34–2.68 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.36–2.63 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.76 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.75 Å. There are nine inequivalent Al sites. In themore » first Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.64 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Fe, one Ni, and one Al atom. The Al–Al bond length is 2.60 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Fe, three Ni, and one Al atom. The Al–Al bond length is 2.67 Å. In the fifth Al site, Al is bonded to two equivalent Fe, four Ni, and six Al atoms to form distorted face-sharing AlAl6Fe2Ni4 cuboctahedra. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Fe and one Ni atom. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Fe atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Fe and two Ni atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Fe and two equivalent Ni atoms.« less

Publication Date:
Other Number(s):
mp-1228374
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; Al5FeNi; Al-Fe-Ni
OSTI Identifier:
1753860
DOI:
https://doi.org/10.17188/1753860

Citation Formats

The Materials Project. Materials Data on Al5FeNi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753860.
The Materials Project. Materials Data on Al5FeNi by Materials Project. United States. doi:https://doi.org/10.17188/1753860
The Materials Project. 2020. "Materials Data on Al5FeNi by Materials Project". United States. doi:https://doi.org/10.17188/1753860. https://www.osti.gov/servlets/purl/1753860. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753860,
title = {Materials Data on Al5FeNi by Materials Project},
author = {The Materials Project},
abstractNote = {Al5FeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.34–2.68 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.36–2.63 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.76 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.75 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.64 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Fe, one Ni, and one Al atom. The Al–Al bond length is 2.60 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Fe, three Ni, and one Al atom. The Al–Al bond length is 2.67 Å. In the fifth Al site, Al is bonded to two equivalent Fe, four Ni, and six Al atoms to form distorted face-sharing AlAl6Fe2Ni4 cuboctahedra. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Fe and one Ni atom. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Fe atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Fe and two Ni atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Fe and two equivalent Ni atoms.},
doi = {10.17188/1753860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}