Fe3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to eight Fe(1,1) and four equivalent Ge(1) atoms to form FeFe8Ge4 cuboctahedra that share corners with four equivalent Ge(1)Fe12 cuboctahedra; corners with fourteen equivalent Fe(1)Fe8Ge4 cuboctahedra; edges with six equivalent Ge(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Fe8Ge4 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Ge4 cuboctahedra. In the second Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Ge(1) atoms to form FeFe8Ge4 cuboctahedra that share corners with four equivalent Ge(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Ge4 cuboctahedra; edges with six equivalent Ge(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Ge4 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Ge4 cuboctahedra. Ge(1) is bonded to twelve Fe(1,1) atoms to form GeFe12 cuboctahedra that share corners with six equivalent Ge(1)Fe12 cuboctahedra; corners with twelve equivalent Fe(1)Fe8Ge4 cuboctahedra; edges with eighteen Fe(1,1)Fe8Ge4 cuboctahedra; faces with eight equivalent Ge(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1)Fe8Ge4 cuboctahedra.
Fe3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to eight Fe(1,1) and four equivalent Ge(1) atoms to form FeFe8Ge4 cuboctahedra that share corners with four equivalent Ge(1)Fe12 cuboctahedra; corners with fourteen equivalent Fe(1)Fe8Ge4 cuboctahedra; edges with six equivalent Ge(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Fe8Ge4 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Ge4 cuboctahedra. There are a spread of Fe(1)-Fe(1,1) bond distances ranging from 2.50-2.68 Å. There are two shorter (2.59 Å) and two longer (2.62 Å) Fe(1)-Ge(1) bond lengths. In the second Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Ge(1) atoms to form FeFe8Ge4 cuboctahedra that share corners with four equivalent Ge(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Ge4 cuboctahedra; edges with six equivalent Ge(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Ge4 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Ge4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.62 Å) Fe(1)-Ge(1) bond lengths. Ge(1) is bonded to twelve Fe(1,1) atoms to form GeFe12 cuboctahedra that share corners with six equivalent Ge(1)Fe12 cuboctahedra; corners with twelve equivalent Fe(1)Fe8Ge4 cuboctahedra; edges with eighteen Fe(1,1)Fe8Ge4 cuboctahedra; faces with eight equivalent Ge(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1)Fe8Ge4 cuboctahedra.