Materials Data on Ni2Mo4N by Materials Project

Abstract

Mo4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to six equivalent Ni atoms. All Mo–Ni bond lengths are 2.45 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.14 Å. Ni is bonded in a 12-coordinate geometry to nine Mo and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.