Materials Data on Hf3Sc by Materials Project

Abstract

ScHf3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Hf atoms to form ScHf12 cuboctahedra that share corners with six equivalent ScHf12 cuboctahedra, corners with twelve equivalent HfHf8Sc4 cuboctahedra, edges with eighteen equivalent HfHf8Sc4 cuboctahedra, faces with eight equivalent ScHf12 cuboctahedra, and faces with twelve equivalent HfHf8Sc4 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.22 Å) Sc–Hf bond lengths. Hf is bonded to four equivalent Sc and eight equivalent Hf atoms to form HfHf8Sc4 cuboctahedra that share corners with four equivalent ScHf12 cuboctahedra, corners with fourteen equivalent HfHf8Sc4 cuboctahedra, edges with six equivalent ScHf12 cuboctahedra, edges with twelve equivalent HfHf8Sc4 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Sc4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.15–3.22 Å.