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Title: Materials Data on Sc(FeSi)2 by Materials Project

Abstract

Sc(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.69–3.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.43 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.40–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+ and five Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Sc3+, five Fe+2.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å.

Authors:
Publication Date:
Other Number(s):
mp-505554
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; Sc(FeSi)2; Fe-Sc-Si
OSTI Identifier:
1262586
DOI:
https://doi.org/10.17188/1262586

Citation Formats

The Materials Project. Materials Data on Sc(FeSi)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262586.
The Materials Project. Materials Data on Sc(FeSi)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262586
The Materials Project. 2020. "Materials Data on Sc(FeSi)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262586. https://www.osti.gov/servlets/purl/1262586. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262586,
title = {Materials Data on Sc(FeSi)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.69–3.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.43 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.40–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+ and five Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Sc3+, five Fe+2.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å.},
doi = {10.17188/1262586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}