Materials Data on K3ZnNCl4O3 by Materials Project

Abstract

K3ZnNO3Cl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to three O2- and six Cl1- atoms. There are two shorter (2.81 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.38–3.70 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- and six Cl1- atoms. There are one shorter (2.80 Å) and two longer (2.92 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.25–3.71 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.31 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five K1+ and one Zn2+ atom.