Materials Data on Hf3Sn by Materials Project

Abstract

Hf3Sn 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 Sn atoms to form distorted HfHf8Sn4 cuboctahedra that share corners with four equivalent SnHf12 cuboctahedra, corners with fourteen equivalent HfHf8Sn4 cuboctahedra, edges with six equivalent SnHf12 cuboctahedra, edges with twelve equivalent HfHf8Sn4 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Sn4 cuboctahedra. There are six shorter (3.13 Å) and two longer (3.14 Å) Hf–Hf bond lengths. There are two shorter (3.13 Å) and two longer (3.14 Å) Hf–Sn bond lengths. Sn is bonded to twelve equivalent Hf atoms to form SnHf12 cuboctahedra that share corners with six equivalent SnHf12 cuboctahedra, corners with twelve equivalent HfHf8Sn4 cuboctahedra, edges with eighteen equivalent HfHf8Sn4 cuboctahedra, faces with eight equivalent SnHf12 cuboctahedra, and faces with twelve equivalent HfHf8Sn4 cuboctahedra.