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Title: Materials Data on NdFeSb3 by Materials Project

Abstract

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.31 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry tomore » four Nd3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb2- atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) Sb–Sb bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1201926
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; NdFeSb3; Fe-Nd-Sb
OSTI Identifier:
1710071
DOI:
https://doi.org/10.17188/1710071

Citation Formats

The Materials Project. Materials Data on NdFeSb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710071.
The Materials Project. Materials Data on NdFeSb3 by Materials Project. United States. doi:https://doi.org/10.17188/1710071
The Materials Project. 2020. "Materials Data on NdFeSb3 by Materials Project". United States. doi:https://doi.org/10.17188/1710071. https://www.osti.gov/servlets/purl/1710071. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710071,
title = {Materials Data on NdFeSb3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.31 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb2- atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) Sb–Sb bond lengths.},
doi = {10.17188/1710071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}