Materials Data on KMoN2 by Materials Project

Abstract

KMoN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.16 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.37 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.89–1.92 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) Mo–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Mo5+ atoms.