Materials Data on Ca2GePd3 by Materials Project

Abstract

Ca2Pd3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to nine equivalent Pd and three equivalent Ge atoms. There are three shorter (3.03 Å) and six longer (3.26 Å) Ca–Pd bond lengths. All Ca–Ge bond lengths are 3.30 Å. Pd is bonded to six equivalent Ca, four equivalent Pd, and two equivalent Ge atoms to form distorted PdCa6Ge2Pd4 cuboctahedra that share corners with four equivalent GeCa6Pd6 cuboctahedra, corners with fourteen equivalent PdCa6Ge2Pd4 cuboctahedra, edges with six equivalent PdCa6Ge2Pd4 cuboctahedra, faces with six equivalent GeCa6Pd6 cuboctahedra, and faces with twelve equivalent PdCa6Ge2Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. Both Pd–Ge bond lengths are 2.65 Å. Ge is bonded to six equivalent Ca and six equivalent Pd atoms to form GeCa6Pd6 cuboctahedra that share corners with six equivalent GeCa6Pd6 cuboctahedra, corners with twelve equivalent PdCa6Ge2Pd4 cuboctahedra, edges with six equivalent GeCa6Pd6 cuboctahedra, and faces with eighteen equivalent PdCa6Ge2Pd4 cuboctahedra.