Be5Hf crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 9-coordinate geometry to six equivalent Be(2) and three equivalent Hf(1) atoms. In the second Be site, Be(2) is bonded to four equivalent Be(1), four equivalent Be(2), and four equivalent Hf(1) atoms to form a mixture of corner, edge, and face-sharing BeHf4Be8 cuboctahedra. Hf(1) is bonded in a 18-coordinate geometry to six equivalent Be(1) and twelve equivalent Be(2) atoms.
Be5Hf crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 9-coordinate geometry to six equivalent Be(2) and three equivalent Hf(1) atoms. All Be(1)-Be(2) bond lengths are 2.16 Å. All Be(1)-Hf(1) bond lengths are 2.61 Å. In the second Be site, Be(2) is bonded to four equivalent Be(1), four equivalent Be(2), and four equivalent Hf(1) atoms to form a mixture of corner, edge, and face-sharing BeHf4Be8 cuboctahedra. All Be(2)-Be(2) bond lengths are 2.26 Å. All Be(2)-Hf(1) bond lengths are 2.84 Å. Hf(1) is bonded in a 18-coordinate geometry to six equivalent Be(1) and twelve equivalent Be(2) atoms.