U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3W by Materials Project
Abstract
WFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve Fe atoms to form WFe12 cuboctahedra that share corners with six equivalent WFe12 cuboctahedra, corners with twelve FeFe8W4 cuboctahedra, edges with eighteen FeFe8W4 cuboctahedra, faces with eight equivalent WFe12 cuboctahedra, and faces with twelve FeFe8W4 cuboctahedra. All W–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. In the second Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. Both Fe–Fe bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1184280
- 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; Fe3W; Fe-W
- OSTI Identifier:
- 1708366
- DOI:
- https://doi.org/10.17188/1708366
Citation Formats
The Materials Project. Materials Data on Fe3W by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708366.
The Materials Project. Materials Data on Fe3W by Materials Project. United States. doi:https://doi.org/10.17188/1708366
The Materials Project. 2020.
"Materials Data on Fe3W by Materials Project". United States. doi:https://doi.org/10.17188/1708366. https://www.osti.gov/servlets/purl/1708366. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1708366,
title = {Materials Data on Fe3W by Materials Project},
author = {The Materials Project},
abstractNote = {WFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve Fe atoms to form WFe12 cuboctahedra that share corners with six equivalent WFe12 cuboctahedra, corners with twelve FeFe8W4 cuboctahedra, edges with eighteen FeFe8W4 cuboctahedra, faces with eight equivalent WFe12 cuboctahedra, and faces with twelve FeFe8W4 cuboctahedra. All W–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. In the second Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths.},
doi = {10.17188/1708366},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}