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Title: Materials Data on Sm(Ga4Fe)2 by Materials Project

Abstract

Sm(FeGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.13–3.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.33–2.62 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.03 Å. In the second Ga site, Ga is bonded to two equivalent Sm, two equivalent Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing GaSm2Ga8Fe2 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded to four equivalent Fe and eight Ga atoms to form distorted face-sharing GaGa8Fe4 cuboctahedra. There are amore » spread of Ga–Ga bond distances ranging from 2.69–2.94 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–3.08 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and six Ga atoms. There are one shorter (2.85 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.12 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to three Fe and eight Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the eighth Ga site, Ga is bonded to two equivalent Sm, two Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing GaSm2Ga8Fe2 cuboctahedra. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204606
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; Sm(Ga4Fe)2; Fe-Ga-Sm
OSTI Identifier:
1684314
DOI:
https://doi.org/10.17188/1684314

Citation Formats

The Materials Project. Materials Data on Sm(Ga4Fe)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684314.
The Materials Project. Materials Data on Sm(Ga4Fe)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684314
The Materials Project. 2019. "Materials Data on Sm(Ga4Fe)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684314. https://www.osti.gov/servlets/purl/1684314. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684314,
title = {Materials Data on Sm(Ga4Fe)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm(FeGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.13–3.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.33–2.62 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.03 Å. In the second Ga site, Ga is bonded to two equivalent Sm, two equivalent Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing GaSm2Ga8Fe2 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded to four equivalent Fe and eight Ga atoms to form distorted face-sharing GaGa8Fe4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.69–2.94 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–3.08 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and six Ga atoms. There are one shorter (2.85 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.12 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to three Fe and eight Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the eighth Ga site, Ga is bonded to two equivalent Sm, two Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing GaSm2Ga8Fe2 cuboctahedra. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Ga atoms.},
doi = {10.17188/1684314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}