Materials Data on Hf3Si by Materials Project

Abstract

Hf3Si is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Si atoms to form distorted HfHf8Si4 cuboctahedra that share corners with four equivalent SiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Si4 cuboctahedra, edges with six equivalent SiHf12 cuboctahedra, edges with twelve equivalent HfHf8Si4 cuboctahedra, faces with four equivalent SiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Si4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 2.96–3.11 Å. There are two shorter (2.98 Å) and two longer (3.03 Å) Hf–Si bond lengths. Si is bonded to twelve equivalent Hf atoms to form SiHf12 cuboctahedra that share corners with six equivalent SiHf12 cuboctahedra, corners with twelve equivalent HfHf8Si4 cuboctahedra, edges with eighteen equivalent HfHf8Si4 cuboctahedra, faces with eight equivalent SiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Si4 cuboctahedra.