Materials Data on ZnH12(IN2)2 by Materials Project

Abstract

ZnN2H8IN2(H2)2I crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, twelve hydrogen molecules, four nitrogen molecules, and four ZnN2H8I clusters. In each ZnN2H8I cluster, Zn2+ is bonded in a distorted water-like geometry to two N3- and one I1- atom. There are one shorter (2.00 Å) and one longer (2.08 Å) Zn–N bond lengths. The Zn–I bond length is 2.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one I1- atom. The H–I bond length is 1.92 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. I1- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent H1+ atoms.