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DOE OSTI · 1271312

Materials Data on ZnCu3H6(ClO3)2 by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCECl-Cu-H-O-Zncrystal structureZnCu3H6(ClO3)2

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2020-07-15. Materials Data on ZnCu3H6(ClO3)2 by Materials Project. https://doi.org/10.17188/1271312

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