Materials Data on ScCu3 by Materials Project

Abstract

ScCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Cu atoms to form ScCu12 cuboctahedra that share corners with four equivalent ScCu12 cuboctahedra, corners with twenty-four CuSc4Cu4 cuboctahedra, edges with eight equivalent ScCu12 cuboctahedra, edges with eight equivalent CuSc4Cu4 cuboctahedra, faces with four equivalent ScCu12 cuboctahedra, and faces with six equivalent CuSc4Cu8 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.79 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form distorted CuSc4Cu4 cuboctahedra that share corners with eight equivalent ScCu12 cuboctahedra, corners with sixteen CuSc4Cu4 cuboctahedra, edges with four equivalent ScCu12 cuboctahedra, edges with sixteen CuSc4Cu4 cuboctahedra, and faces with six equivalent CuSc4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.68 Å. In the second Cu site, Cu is bonded to four equivalent Sc and eight equivalent Cu atoms to form CuSc4Cu8 cuboctahedra that share corners with eight equivalent ScCu12 cuboctahedra, corners with twenty CuSc4Cu4 cuboctahedra, edges with sixteen CuSc4Cu4 cuboctahedra, faces with four equivalent CuSc4Cu8 cuboctahedra, and faces with six equivalent ScCu12 cuboctahedra.