BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Hf(2) and eight equivalent Hf(1) atoms to form BeHf12 cuboctahedra that share corners with four equivalent Be(1)Hf12 cuboctahedra, corners with eight equivalent Hf(2)Hf8Be4 cuboctahedra, edges with eight equivalent Be(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Be4 cuboctahedra, faces with four equivalent Be(1)Hf12 cuboctahedra, faces with six equivalent Hf(2)Hf8Be4 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Be4 cuboctahedra. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Be(1), four equivalent Hf(1), and four equivalent Hf(2) atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent Hf(1)Hf8Be4 cuboctahedra, edges with eight equivalent Be(1)Hf12 cuboctahedra, edges with eight equivalent Hf(1)Hf8Be4 cuboctahedra, edges with eight equivalent Hf(2)Hf8Be4 cuboctahedra, faces with four equivalent Be(1)Hf12 cuboctahedra, faces with four equivalent Hf(2)Hf8Be4 cuboctahedra, and faces with ten equivalent Hf(1)Hf8Be4 cuboctahedra. In the second Hf site, Hf(2) is bonded to four equivalent Be(1) and eight equivalent Hf(1) atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent Hf(2)Hf8Be4 cuboctahedra, corners with eight equivalent Be(1)Hf12 cuboctahedra, edges with eight equivalent Hf(2)Hf8Be4 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Be4 cuboctahedra, faces with four equivalent Hf(2)Hf8Be4 cuboctahedra, faces with six equivalent Be(1)Hf12 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Be4 cuboctahedra.
BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Hf(2) and eight equivalent Hf(1) atoms to form BeHf12 cuboctahedra that share corners with four equivalent Be(1)Hf12 cuboctahedra, corners with eight equivalent Hf(2)Hf8Be4 cuboctahedra, edges with eight equivalent Be(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Be4 cuboctahedra, faces with four equivalent Be(1)Hf12 cuboctahedra, faces with six equivalent Hf(2)Hf8Be4 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Be4 cuboctahedra. All Be(1)-Hf(2) bond lengths are 2.96 Å. All Be(1)-Hf(1) bond lengths are 3.02 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Be(1), four equivalent Hf(1), and four equivalent Hf(2) atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent Hf(1)Hf8Be4 cuboctahedra, edges with eight equivalent Be(1)Hf12 cuboctahedra, edges with eight equivalent Hf(1)Hf8Be4 cuboctahedra, edges with eight equivalent Hf(2)Hf8Be4 cuboctahedra, faces with four equivalent Be(1)Hf12 cuboctahedra, faces with four equivalent Hf(2)Hf8Be4 cuboctahedra, and faces with ten equivalent Hf(1)Hf8Be4 cuboctahedra. All Hf(1)-Hf(1) bond lengths are 2.96 Å. All Hf(1)-Hf(2) bond lengths are 3.02 Å. In the second Hf site, Hf(2) is bonded to four equivalent Be(1) and eight equivalent Hf(1) atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent Hf(2)Hf8Be4 cuboctahedra, corners with eight equivalent Be(1)Hf12 cuboctahedra, edges with eight equivalent Hf(2)Hf8Be4 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Be4 cuboctahedra, faces with four equivalent Hf(2)Hf8Be4 cuboctahedra, faces with six equivalent Be(1)Hf12 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Be4 cuboctahedra.