Materials Data on Mo3PdPtN by Materials Project

Abstract

PdPtMo3N crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to three equivalent Pt, three equivalent Pd, and two equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.91 Å) Mo–Pt bond lengths. There are a spread of Mo–Pd bond distances ranging from 2.77–2.92 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Mo–N bond lengths. Pt is bonded to nine equivalent Mo and three equivalent Pd atoms to form distorted PtMo9Pd3 cuboctahedra that share corners with six equivalent PtMo9Pd3 cuboctahedra, corners with nine equivalent PdMo9Pt3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent PdMo9Pt3 cuboctahedra, faces with six equivalent PtMo9Pd3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Pt–Pd bond lengths are 2.60 Å. Pd is bonded to nine equivalent Mo and three equivalent Pt atoms to form distorted PdMo9Pt3 cuboctahedra that share corners with six equivalent PdMo9Pt3 cuboctahedra, corners with nine equivalent PtMo9Pd3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent PtMo9Pd3 cuboctahedra, faces with six equivalent PdMo9Pt3 cuboctahedra, and faces with four equivalent NMo6 octahedra. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with three equivalent PtMo9Pd3 cuboctahedra, edges with three equivalent PdMo9Pt3 cuboctahedra, faces with four equivalent PtMo9Pd3 cuboctahedra, and faces with four equivalent PdMo9Pt3 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.