Materials Data on FeIr by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695881· OSTI ID:1695881

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.

• 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: 1695881
• Report Number(s): mp-1224967
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ir
FeIr
crystal structure