Materials Data on MoN by Materials Project

Abstract

MoN crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Mo–N bond lengths. In the second Mo3+ site, Mo3+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mo–N bond distances ranging from 2.01–2.49 Å. In the third Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Mo–N bond distances ranging from 2.13–2.28 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to six Mo3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third N3- site, N3- is bonded to four Mo3+ atoms to form distorted edge-sharing NMo4 tetrahedra.