Materials Data on Mo3N2Cl11 by Materials Project

Abstract

Mo3N2Cl11 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two Mo3N2Cl11 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ 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 2.27–2.96 Å. In the second Mo+5.67+ site, Mo+5.67+ 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 2.27–2.97 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in an octahedral geometry to two N3- and four Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Mo–N bond lengths. There are one shorter (2.29 Å) and three longer (2.30 Å) Mo–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo+5.67+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+5.67+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.67+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Mo+5.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo+5.67+ atoms.