Materials Data on FeNiMo3N by Materials Project

Mo3FeNiN 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 Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.86 Å. There are a spread of Mo–Ni bond distances ranging from 2.76–2.79 Å. Both Mo–N bond lengths are 2.09 Å. Fe is bonded to nine equivalent Mo and three equivalent Ni atoms to form FeNi3Mo9 cuboctahedra that share corners with six equivalent FeNi3Mo9 cuboctahedra, corners with nine equivalent NiFe3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent NiFe3Mo9 cuboctahedra, faces with six equivalent FeNi3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Fe–Ni bond lengths are 2.47 Å. Ni is bonded to nine equivalent Mo and three equivalent Fe atoms to form NiFe3Mo9 cuboctahedra that share corners with six equivalent NiFe3Mo9 cuboctahedra, corners with nine equivalent FeNi3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent FeNi3Mo9 cuboctahedra, faces with six equivalent NiFe3Mo9 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 FeNi3Mo9 cuboctahedra, edges with three equivalent NiFe3Mo9 cuboctahedra, faces with four equivalent FeNi3Mo9 cuboctahedra, and faces with four equivalent NiFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.