Materials Data on MoN by Materials Project

Abstract

MoN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six N3- atoms to form a mixture of edge, face, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.17–2.22 Å. In the second Mo3+ site, Mo3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are three shorter (2.13 Å) and three longer (2.25 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Mo3+ atoms to form a mixture of distorted edge and corner-sharing NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted edge and corner-sharing NMo6 pentagonal pyramids.