Materials Data on MoPd by Materials Project

Abstract

PdMo is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with twelve MoMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, edges with twelve equivalent PdMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. In the second Mo site, Mo is bonded to six equivalent Mo and six Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with five equivalent PdMo6Pd10 cuboctahedra, corners with twelve MoMo6Pd6 cuboctahedra, edges with ten PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. In the third Mo site, Mo is bonded to six equivalent Mo and six Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with five equivalent PdMo6Pd10 cuboctahedra, corners with twelve MoMo6Pd6 cuboctahedra, edges with ten PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Mo and six equivalent Pd atoms to form PdMo6Pd6 cuboctahedra that share corners with twelve PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, edges with twelve PdMo6Pd6 cuboctahedra, faces with six equivalent PdMo6Pd6 cuboctahedra, and faces with twelve MoMo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Mo and ten equivalent Pd atoms to form PdMo6Pd10 cuboctahedra that share corners with ten MoMo6Pd6 cuboctahedra, corners with twelve PdMo6Pd6 cuboctahedra, edges with eight MoMo6Pd6 cuboctahedra, edges with sixteen PdMo6Pd6 cuboctahedra, faces with sixteen equivalent PdMo6Pd10 cuboctahedra, and faces with eighteen MoMo6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–5.55 Å.