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Title: Materials Data on Sc2Fe3Si5 by Materials Project

Abstract

Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and onemore » Si+2.40- atom. The Si–Si bond length is 2.59 Å.« less

Publication Date:
Other Number(s):
mp-21588
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; Sc2Fe3Si5; Fe-Sc-Si
OSTI Identifier:
1197016
DOI:
https://doi.org/10.17188/1197016

Citation Formats

The Materials Project. Materials Data on Sc2Fe3Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197016.
The Materials Project. Materials Data on Sc2Fe3Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1197016
The Materials Project. 2020. "Materials Data on Sc2Fe3Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1197016. https://www.osti.gov/servlets/purl/1197016. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1197016,
title = {Materials Data on Sc2Fe3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and one Si+2.40- atom. The Si–Si bond length is 2.59 Å.},
doi = {10.17188/1197016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}