Fe4P crystallizes in the cubic Pm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to twelve equivalent Fe(2) atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(1)Fe12 cuboctahedra, and faces with eight equivalent P(1)Fe6 octahedra. In the second Fe site, Fe(2) is bonded in a linear geometry to four equivalent Fe(1) and two equivalent P(1) atoms. P(1) is bonded to six equivalent Fe(2) atoms to form PFe6 octahedra that share corners with six equivalent P(1)Fe6 octahedra and faces with eight equivalent Fe(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted.
Fe4P crystallizes in the cubic Pm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to twelve equivalent Fe(2) atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(1)Fe12 cuboctahedra, and faces with eight equivalent P(1)Fe6 octahedra. All Fe(1)-Fe(2) bond lengths are 2.92 Å. In the second Fe site, Fe(2) is bonded in a linear geometry to four equivalent Fe(1) and two equivalent P(1) atoms. Both Fe(2)-P(1) bond lengths are 2.07 Å. P(1) is bonded to six equivalent Fe(2) atoms to form PFe6 octahedra that share corners with six equivalent P(1)Fe6 octahedra and faces with eight equivalent Fe(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted.