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Title: Materials Data on Sc3(Ga3Fe)2 by Materials Project

Abstract

Sc3(FeGa3)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three Fe and nine Ga atoms. There are a spread of Sc–Fe bond distances ranging from 2.91–3.13 Å. There are a spread of Sc–Ga bond distances ranging from 2.84–3.10 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Fe and eleven Ga atoms. There are one shorter (3.05 Å) and one longer (3.23 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sc, one Fe, and six Ga atoms to form FeSc5Ga6Fe cuboctahedra that share corners with five equivalent FeSc3Ga8Fe cuboctahedra, edges with two equivalent FeSc5Ga6Fe cuboctahedra, and faces with two equivalent FeSc3Ga8Fe cuboctahedra. The Fe–Fe bond length is 2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.40–2.61 Å. In the second Fe site, Fe is bonded to three Sc, one Fe, and eight Ga atoms to form amore » mixture of distorted corner and face-sharing FeSc3Ga8Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.61–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Sc, three Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to five Sc, three Fe, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Fe, and two equivalent Ga atoms.« less

Publication Date:
Other Number(s):
mp-30701
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(Ga3Fe)2; Fe-Ga-Sc
OSTI Identifier:
1205061
DOI:
https://doi.org/10.17188/1205061

Citation Formats

The Materials Project. Materials Data on Sc3(Ga3Fe)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205061.
The Materials Project. Materials Data on Sc3(Ga3Fe)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205061
The Materials Project. 2020. "Materials Data on Sc3(Ga3Fe)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205061. https://www.osti.gov/servlets/purl/1205061. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205061,
title = {Materials Data on Sc3(Ga3Fe)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc3(FeGa3)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three Fe and nine Ga atoms. There are a spread of Sc–Fe bond distances ranging from 2.91–3.13 Å. There are a spread of Sc–Ga bond distances ranging from 2.84–3.10 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Fe and eleven Ga atoms. There are one shorter (3.05 Å) and one longer (3.23 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sc, one Fe, and six Ga atoms to form FeSc5Ga6Fe cuboctahedra that share corners with five equivalent FeSc3Ga8Fe cuboctahedra, edges with two equivalent FeSc5Ga6Fe cuboctahedra, and faces with two equivalent FeSc3Ga8Fe cuboctahedra. The Fe–Fe bond length is 2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.40–2.61 Å. In the second Fe site, Fe is bonded to three Sc, one Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing FeSc3Ga8Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.61–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Sc, three Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to five Sc, three Fe, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Fe, and two equivalent Ga atoms.},
doi = {10.17188/1205061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}