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Title: Materials Data on PrFeSb3 by Materials Project

Abstract

PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.57–2.67 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.73 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å.more » In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Sb2- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+ and four Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb2- atoms. There are one shorter (3.09 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210142
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; PrFeSb3; Fe-Pr-Sb
OSTI Identifier:
1718474
DOI:
https://doi.org/10.17188/1718474

Citation Formats

The Materials Project. Materials Data on PrFeSb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718474.
The Materials Project. Materials Data on PrFeSb3 by Materials Project. United States. doi:https://doi.org/10.17188/1718474
The Materials Project. 2020. "Materials Data on PrFeSb3 by Materials Project". United States. doi:https://doi.org/10.17188/1718474. https://www.osti.gov/servlets/purl/1718474. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718474,
title = {Materials Data on PrFeSb3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.57–2.67 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.73 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Sb2- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+ and four Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb2- atoms. There are one shorter (3.09 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom.},
doi = {10.17188/1718474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}