U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3Fe by Materials Project
Abstract
Cr3Fe is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with four equivalent CrCr8Fe4 cuboctahedra, corners with eight equivalent FeCr12 cuboctahedra, edges with twenty-four CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.55 Å. All Cr–Fe bond lengths are 2.48 Å. In the second Cr site, Cr is bonded to eight Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å. All Cr–Fe bond lengths are 2.55 Å. Fe is bonded to twelve Cr atoms to form FeCr12 cuboctahedra that share corners with four equivalent FeCr12 cuboctahedra, corners with eight equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces withmore »
- Publication Date:
- Other Number(s):
- mp-1017511
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Fe; Cr3Fe; crystal structure
- OSTI Identifier:
- 1349825
- DOI:
- https://doi.org/10.17188/1349825
Citation Formats
Materials Data on Cr3Fe by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1349825.
Materials Data on Cr3Fe by Materials Project. United States. doi:https://doi.org/10.17188/1349825
2020.
"Materials Data on Cr3Fe by Materials Project". United States. doi:https://doi.org/10.17188/1349825. https://www.osti.gov/servlets/purl/1349825. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1349825,
title = {Materials Data on Cr3Fe by Materials Project},
abstractNote = {Cr3Fe is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with four equivalent CrCr8Fe4 cuboctahedra, corners with eight equivalent FeCr12 cuboctahedra, edges with twenty-four CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.55 Å. All Cr–Fe bond lengths are 2.48 Å. In the second Cr site, Cr is bonded to eight Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å. All Cr–Fe bond lengths are 2.55 Å. Fe is bonded to twelve Cr atoms to form FeCr12 cuboctahedra that share corners with four equivalent FeCr12 cuboctahedra, corners with eight equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra.},
doi = {10.17188/1349825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}