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Title: Materials Data on Sc29Fe6 by Materials Project

Abstract

Sc29Fe6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.14 Å. In the second Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.15 Å. In the third Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.96 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Fe atoms. There are one shorter (2.78 Å) and two longer (2.88 Å) Sc–Fe bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sc–Fe bond lengths. In the sixth Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.55 Å. In the seventh Sc site, Sc is bonded in a single-bond geometry to one Sc and one Femore » atom. The Sc–Fe bond length is 2.37 Å. In the eighth Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.86 Å. In the ninth Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.39 Å. In the tenth Sc site, Sc is bonded in a single-bond geometry to one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sc–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to nine Sc atoms. In the second Fe site, Fe is bonded in a 2-coordinate geometry to eight Sc atoms.« less

Publication Date:
Other Number(s):
mp-30702
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; Sc29Fe6; Fe-Sc
OSTI Identifier:
1205062
DOI:
10.17188/1205062

Citation Formats

The Materials Project. Materials Data on Sc29Fe6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1205062.
The Materials Project. Materials Data on Sc29Fe6 by Materials Project. United States. doi:10.17188/1205062.
The Materials Project. 2017. "Materials Data on Sc29Fe6 by Materials Project". United States. doi:10.17188/1205062. https://www.osti.gov/servlets/purl/1205062. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1205062,
title = {Materials Data on Sc29Fe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc29Fe6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.14 Å. In the second Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.15 Å. In the third Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.96 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Fe atoms. There are one shorter (2.78 Å) and two longer (2.88 Å) Sc–Fe bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sc–Fe bond lengths. In the sixth Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.55 Å. In the seventh Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eighth Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.86 Å. In the ninth Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.39 Å. In the tenth Sc site, Sc is bonded in a single-bond geometry to one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sc–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to nine Sc atoms. In the second Fe site, Fe is bonded in a 2-coordinate geometry to eight Sc atoms.},
doi = {10.17188/1205062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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