Materials Data on Mo2NCl8 by Materials Project

Abstract

Mo2NCl8 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Mo2NCl8 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.11 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.12 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo+5.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Mo+5.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom.