Materials Data on Mo2NCl7 by Materials Project

Abstract

Mo2NCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Mo2NCl7 ribbons oriented in the (1, 1, 0) direction. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.85 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.26–2.83 Å. In the third Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 1.99 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.50 Å. In the fourth Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 2.00 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms.