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Materials Data on Cr3Fe by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1349825· OSTI ID:1349825
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.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1349825
Report Number(s):
mp-1017511
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cr-Fe
Cr3Fe
crystal structure