Materials Data on CdPd3 by Materials Project

Abstract

Pd3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Pd and three equivalent Cd atoms to form distorted PdCd3Pd9 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with twelve equivalent PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with eighteen PdCd3Pd9 cuboctahedra, and faces with twelve PdCd3Pd9 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths. All Pd–Cd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, corners with six equivalent CdPd6 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with eighteen PdCd3Pd9 cuboctahedra, and faces with eighteen PdCd3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. In the third Pd site, Pd is bonded to nine Pd and three equivalent Cd atoms to form distorted PdCd3Pd9 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with seventeen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with sixteen PdCd3Pd9 cuboctahedra, and faces with fifteen PdCd3Pd9 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths. All Pd–Cd bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with sixteen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with eighteen PdCd3Pd9 cuboctahedra, and faces with thirty-four PdCd3Pd9 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–5.83 Å. In the fifth Pd site, Pd is bonded to nine Pd and three equivalent Cd atoms to form distorted PdCd3Pd9 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with seventeen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with sixteen PdCd3Pd9 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. All Pd–Cd bond lengths are 2.83 Å. Cd is bonded to six equivalent Pd atoms to form distorted CdPd6 cuboctahedra that share corners with eighteen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, and edges with eighteen PdCd3Pd9 cuboctahedra.