Materials Data on Mo2N3 by Materials Project

Abstract

Mo2N3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent MoN5 square pyramids and corners with three equivalent MoN4 trigonal pyramids. There are a spread of Mo–N bond distances ranging from 1.84–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.86–2.04 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to five N3- atoms to form distorted MoN5 square pyramids that share corners with two equivalent MoN4 tetrahedra, an edgeedge with one MoN5 square pyramid, and an edgeedge with one MoN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.91–2.16 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 trigonal pyramids that share corners with three equivalent MoN4 tetrahedra and an edgeedge with one MoN5 square pyramid. There are a spread of Mo–N bond distances ranging from 1.84–2.08 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+4.50+ atoms. In the third N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Mo+4.50+ atoms. In the fifth N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the sixth N3- site, N3- is bonded in a distorted T-shaped geometry to three Mo+4.50+ atoms.