Materials Data on PaFe3 by Materials Project

Abstract

PaFe3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve Fe atoms to form PaFe12 cuboctahedra that share corners with twelve equivalent PaFe12 cuboctahedra, edges with twenty-four FePa4Fe8 cuboctahedra, faces with six equivalent PaFe12 cuboctahedra, and faces with twelve FePa4Fe8 cuboctahedra. All Pa–Fe bond lengths are 2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Pa and eight equivalent Fe atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent FePa4Fe8 cuboctahedra, edges with eight equivalent PaFe12 cuboctahedra, edges with sixteen equivalent FePa4Fe8 cuboctahedra, faces with four equivalent PaFe12 cuboctahedra, and faces with fourteen FePa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. In the second Fe site, Fe is bonded to four equivalent Pa and eight Fe atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent FePa4Fe8 cuboctahedra, edges with eight equivalent PaFe12 cuboctahedra, edges with sixteen FePa4Fe8 cuboctahedra, faces with four equivalent PaFe12 cuboctahedra, and faces with fourteen FePa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å.