Materials Data on ScCuGe by Materials Project

Abstract

ScCuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Cu and five Ge atoms. There are two shorter (2.94 Å) and four longer (3.15 Å) Sc–Cu bond lengths. There are four shorter (2.79 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Cu is bonded to six equivalent Sc, two equivalent Cu, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing CuSc6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.54 Å) and two longer (2.56 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Cu atoms.