Materials Data on ZnAu2(Cl4O)2 by Materials Project

Abstract

Au2Zn(OCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Au2Zn(OCl4)2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.29–2.39 Å. In the second Au5+ site, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.28–2.37 Å. Zn2+ is bonded in a trigonal bipyramidal geometry to one O2- and four Cl1- atoms. The Zn–O bond length is 2.53 Å. There are a spread of Zn–Cl bond distances ranging from 2.32–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one O2- and one Cl1- atom. The O–Cl bond length is 2.97 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Au5+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au5+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Au5+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Au5+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au5+ and one Zn2+ atom.