Materials Data on Sc3Sn by Materials Project

Abstract

Sc3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Sn atoms to form distorted ScSc8Sn4 cuboctahedra that share corners with four equivalent SnSc12 cuboctahedra, corners with fourteen equivalent ScSc8Sn4 cuboctahedra, edges with six equivalent SnSc12 cuboctahedra, edges with twelve equivalent ScSc8Sn4 cuboctahedra, faces with four equivalent SnSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Sn4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.17–3.23 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) Sc–Sn bond lengths. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with six equivalent SnSc12 cuboctahedra, corners with twelve equivalent ScSc8Sn4 cuboctahedra, edges with eighteen equivalent ScSc8Sn4 cuboctahedra, faces with eight equivalent SnSc12 cuboctahedra, and faces with twelve equivalent ScSc8Sn4 cuboctahedra.