DOE OSTI2020
ReFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve Fe atoms to form ReFe12 cuboctahedra that share corners with six equivalent ReFe12 cuboctahedra, corners with twelve equivalent FeFe8Re4 cuboctahedra, edges with eighteen FeFe8Re4 cuboctahedra, faces with eight equivalent ReFe12 cuboctahedra, and faces with twelve FeFe8Re4 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.55 Å) Re–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Re and eight Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.61 Å. In the second Fe site, Fe is bonded to four equivalent Re and eight equivalent Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve equivalent FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra.