Materials Data on K2CuCl4 by Materials Project

Abstract

K2CuCl4 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 nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.72 Å. In the second 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 3.20–3.68 Å. Cu2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.24–2.29 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Cu2+ atom.