Materials Data on FeMo3PtN by Materials Project

Abstract

Mo3FePtN crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to three equivalent Fe, three equivalent Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.94 Å. There are a spread of Mo–Pt bond distances ranging from 2.81–2.87 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine equivalent Mo and three equivalent Pt atoms to form distorted FeMo9Pt3 cuboctahedra that share corners with six equivalent FeMo9Pt3 cuboctahedra, corners with nine equivalent PtFe3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent PtFe3Mo9 cuboctahedra, faces with six equivalent FeMo9Pt3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Fe–Pt bond lengths are 2.54 Å. Pt is bonded to nine equivalent Mo and three equivalent Fe atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with six equivalent PtFe3Mo9 cuboctahedra, corners with nine equivalent FeMo9Pt3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent FeMo9Pt3 cuboctahedra, faces with six equivalent PtFe3Mo9 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 FeMo9Pt3 cuboctahedra, edges with three equivalent PtFe3Mo9 cuboctahedra, faces with four equivalent FeMo9Pt3 cuboctahedra, and faces with four equivalent PtFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.