Materials Data on Fe3Sb by Materials Project

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

DOI:https://doi.org/10.17188/1749010· OSTI ID:1749010

Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. Sb is bonded to twelve Fe atoms to form SbFe12 cuboctahedra that share corners with six equivalent SbFe12 cuboctahedra, corners with twelve FeFe8Sb4 cuboctahedra, edges with eighteen FeFe8Sb4 cuboctahedra, faces with eight equivalent SbFe12 cuboctahedra, and faces with twelve FeFe8Sb4 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: 1749010
• Report Number(s): mp-1184324
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Sb
Fe3Sb
crystal structure