Materials Data on K3Zn2Cl7 by Materials Project

Abstract

K3Zn2Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.58 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six Cl1- atoms to form ZnCl6 octahedra that share corners with two equivalent ZnCl4 tetrahedra and an edgeedge with one ZnCl6 octahedra. There are a spread of Zn–Cl bond distances ranging from 2.35–3.07 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Zn–Cl bond distances ranging from 2.29–2.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a tetrahedral geometry to three K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Zn2+ atom.