Materials Data on ZnCu15H24(ClO3)8 by Materials Project

Abstract

Cu15ZnH24(O3Cl)8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. All Cu–O bond lengths are 1.99 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. All Cu–O bond lengths are 2.10 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.11 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.14 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.