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Title: Materials Data on YFe3 by Materials Project

Abstract

YFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.97 Å) and twelve longer (3.24 Å) Y–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Y and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeY5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Y and six equivalent Fe atoms to form FeY6Fe6 cuboctahedra that share corners with twelve equivalent FeY5Fe7 cuboctahedra, edges with six equivalent FeY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY5Fe7 cuboctahedra.

Publication Date:
Other Number(s):
mp-1102392
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; YFe3; Fe-Y
OSTI Identifier:
1662979
DOI:
https://doi.org/10.17188/1662979

Citation Formats

The Materials Project. Materials Data on YFe3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1662979.
The Materials Project. Materials Data on YFe3 by Materials Project. United States. doi:https://doi.org/10.17188/1662979
The Materials Project. 2018. "Materials Data on YFe3 by Materials Project". United States. doi:https://doi.org/10.17188/1662979. https://www.osti.gov/servlets/purl/1662979. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1662979,
title = {Materials Data on YFe3 by Materials Project},
author = {The Materials Project},
abstractNote = {YFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.97 Å) and twelve longer (3.24 Å) Y–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Y and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeY5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Y and six equivalent Fe atoms to form FeY6Fe6 cuboctahedra that share corners with twelve equivalent FeY5Fe7 cuboctahedra, edges with six equivalent FeY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY5Fe7 cuboctahedra.},
doi = {10.17188/1662979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}