Materials Data on CsMoN2 by Materials Project

Abstract

CsMoN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Cs1+ and ten N3- atoms. Both Cs–Cs bond lengths are 3.80 Å. There are a spread of Cs–N bond distances ranging from 3.49–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. Both Cs–Cs bond lengths are 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.82 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. All Mo–N bond lengths are 1.90 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Mo5+ atoms.