Materials Data on K4Cu4Cl10O by Materials Project

Abstract

K4Cu4OCl10 crystallizes in the monoclinic C2/c 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 3.18–3.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.55 Å. In the second Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.94 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.44 Å. O2- is bonded in a tetrahedral geometry to four Cu2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.