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Materials Data on ZnCu3(ClO3)2 by Materials Project

Cu3Zn(O3Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Cu3Zn(O3Cl)2 sheet oriented in the (0, 0, 1) direction. Cu is bonded in a distorted square co-planar geometry to four equivalent O and two equivalent Cl atoms. All Cu–O bond lengths are 1.86 Å. Both Cu–Cl bond lengths are 2.69 Å. Zn is bonded in a 6-coordinate geometry to six equivalent O atoms. All Zn–O bond lengths are 2.11 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Zn atom. Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms.

36 MATERIALS SCIENCE↗

Materials Data on ZnCu3H6(ClO3)2 by Materials Project

ZnCu3(OH)6Cl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZnCu3(OH)6Cl2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.84 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗