Materials Data on Fe3W by Materials Project

Abstract

WFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve Fe atoms to form WFe12 cuboctahedra that share corners with six equivalent WFe12 cuboctahedra, corners with twelve FeFe8W4 cuboctahedra, edges with eighteen FeFe8W4 cuboctahedra, faces with eight equivalent WFe12 cuboctahedra, and faces with twelve FeFe8W4 cuboctahedra. All W–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. In the second Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths.