Materials Data on KZnHCl3 by Materials Project

Abstract

KZnHCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with six equivalent KCl6 pentagonal pyramids and corners with six equivalent ZnHCl3 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.20–3.37 Å. Zn is bonded to one H and three Cl atoms to form ZnHCl3 tetrahedra that share corners with six equivalent KCl6 pentagonal pyramids. The Zn–H bond length is 1.73 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom.