U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeIr by Materials Project
Abstract
FeIr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with twelve FeFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, edges with twelve equivalent IrFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with twelve equivalent IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with five equivalent IrFe6Ir10 cuboctahedra, corners with twelve FeFe6Ir6 cuboctahedra, edges with ten IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with fifteen IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with five equivalent IrFe6Ir10 cuboctahedra, corners with twelve FeFe6Ir6 cuboctahedra, edges with ten IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, facesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224967
- 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; FeIr; Fe-Ir
- OSTI Identifier:
- 1695881
- DOI:
- https://doi.org/10.17188/1695881
Citation Formats
The Materials Project. Materials Data on FeIr by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695881.
The Materials Project. Materials Data on FeIr by Materials Project. United States. doi:https://doi.org/10.17188/1695881
The Materials Project. 2020.
"Materials Data on FeIr by Materials Project". United States. doi:https://doi.org/10.17188/1695881. https://www.osti.gov/servlets/purl/1695881. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695881,
title = {Materials Data on FeIr by Materials Project},
author = {The Materials Project},
abstractNote = {FeIr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with twelve FeFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, edges with twelve equivalent IrFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with twelve equivalent IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with five equivalent IrFe6Ir10 cuboctahedra, corners with twelve FeFe6Ir6 cuboctahedra, edges with ten IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with fifteen IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with five equivalent IrFe6Ir10 cuboctahedra, corners with twelve FeFe6Ir6 cuboctahedra, edges with ten IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with fifteen IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six Fe and six equivalent Ir atoms to form distorted IrFe6Ir6 cuboctahedra that share corners with twelve IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, edges with twelve IrFe6Ir6 cuboctahedra, faces with six equivalent IrFe6Ir6 cuboctahedra, and faces with twelve FeFe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.64 Å. In the second Ir site, Ir is bonded to six Fe and ten equivalent Ir atoms to form distorted IrFe6Ir10 cuboctahedra that share corners with ten FeFe6Ir6 cuboctahedra, corners with twelve IrFe6Ir6 cuboctahedra, edges with eight FeFe6Ir6 cuboctahedra, edges with sixteen IrFe6Ir6 cuboctahedra, faces with sixteen equivalent IrFe6Ir10 cuboctahedra, and faces with eighteen FeFe6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.64–5.28 Å.},
doi = {10.17188/1695881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}