Materials Data on ScSn3 by Materials Project

Abstract

ScSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Sn atoms to form ScSn12 cuboctahedra that share corners with four equivalent ScSn12 cuboctahedra, edges with eight equivalent ScSn12 cuboctahedra, edges with sixteen equivalent SnSc4Sn8 cuboctahedra, faces with four equivalent ScSn12 cuboctahedra, and faces with eight equivalent SnSc4Sn8 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.36 Å) Sc–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sc and eight Sn atoms to form distorted SnSc4Sn8 cuboctahedra that share corners with twelve equivalent SnSc4Sn8 cuboctahedra, edges with eight equivalent ScSn12 cuboctahedra, edges with eight equivalent SnSc4Sn8 cuboctahedra, faces with four equivalent ScSn12 cuboctahedra, and faces with ten equivalent SnSc4Sn8 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.36 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Sn atoms.