Materials Data on MoNCl3 by Materials Project

Abstract

MoNCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one MoNCl3 cluster. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.13 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.28–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.30–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.