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Title: Materials Data on Nd6Al5Fe9 by Materials Project

Abstract

Nd6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.07 Å) and four longer (3.22 Å) Nd–Fe bond lengths. There are four shorter (3.27 Å) and one longer (3.38 Å) Nd–Al bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Nd–Fe bond length is 3.13 Å. There are two shorter (3.27 Å) and three longer (3.35 Å) Nd–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. There are one shorter (2.51 Å) and two longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. All Fe–Al bond lengths are 2.59 Å. Inmore » the third Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Nd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1210082
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; Nd6Al5Fe9; Al-Fe-Nd
OSTI Identifier:
1655289
DOI:
https://doi.org/10.17188/1655289

Citation Formats

The Materials Project. Materials Data on Nd6Al5Fe9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655289.
The Materials Project. Materials Data on Nd6Al5Fe9 by Materials Project. United States. doi:https://doi.org/10.17188/1655289
The Materials Project. 2020. "Materials Data on Nd6Al5Fe9 by Materials Project". United States. doi:https://doi.org/10.17188/1655289. https://www.osti.gov/servlets/purl/1655289. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1655289,
title = {Materials Data on Nd6Al5Fe9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.07 Å) and four longer (3.22 Å) Nd–Fe bond lengths. There are four shorter (3.27 Å) and one longer (3.38 Å) Nd–Al bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Nd–Fe bond length is 3.13 Å. There are two shorter (3.27 Å) and three longer (3.35 Å) Nd–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. There are one shorter (2.51 Å) and two longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. All Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Nd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.},
doi = {10.17188/1655289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}