Materials Data on Hf3Th by Materials Project
ThHf3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Hf atoms to form ThHf12 cuboctahedra that share corners with six equivalent ThHf12 cuboctahedra, corners with twelve equivalent HfHf8Th4 cuboctahedra, edges with eighteen HfHf8Th4 cuboctahedra, faces with eight equivalent ThHf12 cuboctahedra, and faces with twelve HfHf8Th4 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.34 Å) Th–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Th and eight Hf atoms to form HfHf8Th4 cuboctahedra that share corners with four equivalent ThHf12 cuboctahedra, corners with fourteen HfHf8Th4 cuboctahedra, edges with six equivalent ThHf12 cuboctahedra, edges with twelve HfHf8Th4 cuboctahedra, faces with four equivalent ThHf12 cuboctahedra, and faces with sixteen HfHf8Th4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.10–3.55 Å. In the second Hf site, Hf is bonded to four equivalent Th and eight equivalent Hf atoms to form HfHf8Th4 cuboctahedra that share corners with four equivalent ThHf12 cuboctahedra, corners with fourteen HfHf8Th4 cuboctahedra, edges with six equivalent ThHf12 cuboctahedra, edges with twelve equivalent HfHf8Th4 cuboctahedra, faces with four equivalent ThHf12 cuboctahedra, and faces with sixteen HfHf8Th4 cuboctahedra.