Materials Data on Zr2H(NCl)2 by Materials Project

Abstract

(Zr2N2HCl)2Cl2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrochloric acid molecules and three Zr2N2HCl sheets oriented in the (0, 0, 1) direction. In each Zr2N2HCl sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.22 Å) and one longer (2.24 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.81 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- atoms. There are one shorter (2.08 Å) and three longer (2.20 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Zr+3.50+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded to four Zr+3.50+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.