Materials Data on Ba3Cu2(ClO2)2 by Materials Project

Abstract

Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- and one Cl1- atom. There are four shorter (2.68 Å) and four longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are three shorter (3.20 Å) and two longer (3.59 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.28–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.01 Å. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.