Materials Data on KZnH4Br3O2 by Materials Project

Abstract

KZnH4O2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.12 Å. There are a spread of Zn–Br bond distances ranging from 2.39–2.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom.