Materials Data on MoPd3 by Materials Project

Abstract

MoPd3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Pd bond lengths are 2.75 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with twelve equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the third Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo3Pd9 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with sixteen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with thirty-four PdMo3Pd9 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–5.59 Å. In the fifth Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. All Pd–Pd bond lengths are 2.80 Å.