HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to twelve equivalent Zr(1) atoms to form HfZr12 cuboctahedra that share corners with six equivalent Hf(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with eighteen equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with eight equivalent Hf(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra. Zr(1) is bonded to four equivalent Hf(1) and eight equivalent Zr(1) atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent Hf(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with six equivalent Hf(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with four equivalent Hf(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Hf4Zr8 cuboctahedra.
HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to twelve equivalent Zr(1) atoms to form HfZr12 cuboctahedra that share corners with six equivalent Hf(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with eighteen equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with eight equivalent Hf(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.23 Å) Hf(1)-Zr(1) bond lengths. Zr(1) is bonded to four equivalent Hf(1) and eight equivalent Zr(1) atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent Hf(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with six equivalent Hf(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with four equivalent Hf(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Hf4Zr8 cuboctahedra. There are a spread of Zr(1)-Zr(1) bond distances ranging from 3.18-3.24 Å.