Materials Data on ScCd3 by Materials Project

Abstract

ScCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Cd atoms to form ScCd12 cuboctahedra that share corners with six equivalent ScCd12 cuboctahedra, corners with twelve equivalent CdSc4Cd8 cuboctahedra, edges with eighteen equivalent CdSc4Cd8 cuboctahedra, faces with eight equivalent ScCd12 cuboctahedra, and faces with twelve equivalent CdSc4Cd8 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.20 Å) Sc–Cd bond lengths. Cd is bonded to four equivalent Sc and eight equivalent Cd atoms to form distorted CdSc4Cd8 cuboctahedra that share corners with four equivalent ScCd12 cuboctahedra, corners with fourteen equivalent CdSc4Cd8 cuboctahedra, edges with six equivalent ScCd12 cuboctahedra, edges with twelve equivalent CdSc4Cd8 cuboctahedra, faces with four equivalent ScCd12 cuboctahedra, and faces with sixteen equivalent CdSc4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.07–3.21 Å.