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DOE OSTI2020

Materials Data on MoN2 by Materials Project

MoN2 is Brookite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Mo–N bond distances ranging from 1.84–2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo6+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoN2 by Materials Project

MoN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Mo–N bond lengths are 2.24 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Mo6+ and one N3- atom. The N–N bond length is 1.37 Å.

36 MATERIALS SCIENCE↗