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Title: Materials Data on Sc3(FeSi3)2 by Materials Project

Abstract

Sc3(FeSi3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.92 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Fe and seven Si atoms. Both Sc–Fe bond lengths are 2.99 Å. There are a spread of Sc–Si bond distances ranging from 2.69–2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.65–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.45 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bondmore » lengths are 2.54 Å. There are four shorter (2.37 Å) and two longer (2.39 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Sc, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to three Sc and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to four Sc, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.58 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Sc, one Fe, and two Si atoms.« less

Publication Date:
Other Number(s):
mp-1219439
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; Sc3(FeSi3)2; Fe-Sc-Si
OSTI Identifier:
1727052
DOI:
https://doi.org/10.17188/1727052

Citation Formats

The Materials Project. Materials Data on Sc3(FeSi3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727052.
The Materials Project. Materials Data on Sc3(FeSi3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727052
The Materials Project. 2019. "Materials Data on Sc3(FeSi3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727052. https://www.osti.gov/servlets/purl/1727052. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727052,
title = {Materials Data on Sc3(FeSi3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc3(FeSi3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.92 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Fe and seven Si atoms. Both Sc–Fe bond lengths are 2.99 Å. There are a spread of Sc–Si bond distances ranging from 2.69–2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.65–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.45 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.37 Å) and two longer (2.39 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Sc, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to three Sc and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to four Sc, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.58 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Sc, one Fe, and two Si atoms.},
doi = {10.17188/1727052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}