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Title: Materials Data on FeAg by Materials Project

Abstract

FeAg is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six Ag atoms to form FeFe6Ag6 cuboctahedra that share corners with twelve FeFe6Ag6 cuboctahedra, edges with twelve FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent FeFe6Ag6 cuboctahedra, and faces with twelve AgFe6Ag6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ag bond lengths are 2.81 Å. In the second Fe site, Fe is bonded to ten equivalent Fe and six Ag atoms to form FeFe10Ag6 cuboctahedra that share corners with ten AgFe6Ag6 cuboctahedra, corners with twelve FeFe6Ag6 cuboctahedra, edges with eight AgFe6Ag6 cuboctahedra, edges with sixteen FeFe6Ag6 cuboctahedra, faces with sixteen equivalent FeFe10Ag6 cuboctahedra, and faces with eighteen AgFe6Ag6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.75–5.51 Å. All Fe–Ag bond lengths are 2.81 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with twelve AgFe6Ag6 cuboctahedra, edges with twelve equivalent FeFe6Ag6 cuboctahedra, edgesmore » with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with twelve equivalent FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å. In the second Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Fe bond lengths are 2.81 Å. All Ag–Ag bond lengths are 2.75 Å. In the third Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å.« less

Publication Date:
Other Number(s):
mp-1224956
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; FeAg; Ag-Fe
OSTI Identifier:
1699309
DOI:
https://doi.org/10.17188/1699309

Citation Formats

The Materials Project. Materials Data on FeAg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699309.
The Materials Project. Materials Data on FeAg by Materials Project. United States. doi:https://doi.org/10.17188/1699309
The Materials Project. 2020. "Materials Data on FeAg by Materials Project". United States. doi:https://doi.org/10.17188/1699309. https://www.osti.gov/servlets/purl/1699309. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699309,
title = {Materials Data on FeAg by Materials Project},
author = {The Materials Project},
abstractNote = {FeAg is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six Ag atoms to form FeFe6Ag6 cuboctahedra that share corners with twelve FeFe6Ag6 cuboctahedra, edges with twelve FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent FeFe6Ag6 cuboctahedra, and faces with twelve AgFe6Ag6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ag bond lengths are 2.81 Å. In the second Fe site, Fe is bonded to ten equivalent Fe and six Ag atoms to form FeFe10Ag6 cuboctahedra that share corners with ten AgFe6Ag6 cuboctahedra, corners with twelve FeFe6Ag6 cuboctahedra, edges with eight AgFe6Ag6 cuboctahedra, edges with sixteen FeFe6Ag6 cuboctahedra, faces with sixteen equivalent FeFe10Ag6 cuboctahedra, and faces with eighteen AgFe6Ag6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.75–5.51 Å. All Fe–Ag bond lengths are 2.81 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with twelve AgFe6Ag6 cuboctahedra, edges with twelve equivalent FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with twelve equivalent FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å. In the second Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Fe bond lengths are 2.81 Å. All Ag–Ag bond lengths are 2.75 Å. In the third Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å.},
doi = {10.17188/1699309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}