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Title: Materials Data on Fe3Sb by Materials Project

Abstract

Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Sb atomsmore » to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. Sb is bonded to twelve Fe atoms to form SbFe12 cuboctahedra that share corners with six equivalent SbFe12 cuboctahedra, corners with twelve FeFe8Sb4 cuboctahedra, edges with eighteen FeFe8Sb4 cuboctahedra, faces with eight equivalent SbFe12 cuboctahedra, and faces with twelve FeFe8Sb4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1184324
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; Fe3Sb; Fe-Sb
OSTI Identifier:
1749010
DOI:
https://doi.org/10.17188/1749010

Citation Formats

The Materials Project. Materials Data on Fe3Sb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749010.
The Materials Project. Materials Data on Fe3Sb by Materials Project. United States. doi:https://doi.org/10.17188/1749010
The Materials Project. 2020. "Materials Data on Fe3Sb by Materials Project". United States. doi:https://doi.org/10.17188/1749010. https://www.osti.gov/servlets/purl/1749010. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749010,
title = {Materials Data on Fe3Sb by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. Sb is bonded to twelve Fe atoms to form SbFe12 cuboctahedra that share corners with six equivalent SbFe12 cuboctahedra, corners with twelve FeFe8Sb4 cuboctahedra, edges with eighteen FeFe8Sb4 cuboctahedra, faces with eight equivalent SbFe12 cuboctahedra, and faces with twelve FeFe8Sb4 cuboctahedra.},
doi = {10.17188/1749010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}