Materials Data on Hf3Mg by Materials Project

MgHf3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Hf atoms to form MgHf12 cuboctahedra that share corners with four equivalent MgHf12 cuboctahedra, corners with eight equivalent HfHf8Mg4 cuboctahedra, edges with eight equivalent MgHf12 cuboctahedra, edges with sixteen equivalent HfHf8Mg4 cuboctahedra, faces with four equivalent MgHf12 cuboctahedra, and faces with fourteen HfHf8Mg4 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.15 Å) Mg–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Mg and eight equivalent Hf atoms to form HfHf8Mg4 cuboctahedra that share corners with four equivalent HfHf8Mg4 cuboctahedra, corners with eight equivalent MgHf12 cuboctahedra, edges with twenty-four HfHf8Mg4 cuboctahedra, faces with six equivalent MgHf12 cuboctahedra, and faces with twelve HfHf8Mg4 cuboctahedra. All Hf–Hf bond lengths are 3.15 Å. In the second Hf site, Hf is bonded to four equivalent Mg and eight Hf atoms to form HfHf8Mg4 cuboctahedra that share corners with twelve equivalent HfHf8Mg4 cuboctahedra, edges with eight equivalent MgHf12 cuboctahedra, edges with sixteen HfHf8Mg4 cuboctahedra, faces with four equivalent MgHf12 cuboctahedra, and faces with fourteen HfHf8Mg4 cuboctahedra. All Hf–Hf bond lengths are 3.12 Å.