Materials Data on KZn(H2Br)3 by Materials Project

Abstract

KZnH4Br3H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KZnH4Br3 framework. In the KZnH4Br3 framework, K1+ is bonded to six Br1- atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. There are a spread of K–Br bond distances ranging from 3.45–3.76 Å. Zn2+ is bonded in a trigonal planar geometry to three Br1- atoms. There are two shorter (2.34 Å) and one longer (2.39 Å) Zn–Br bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Br1- atom. The H–Br bond length is 2.38 Å. In the second H site, H is bonded in a distorted bent 120 degrees geometry to one H and one Br1- atom. The H–H bond length is 1.10 Å. The H–Br bond length is 2.77 Å. In the third H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.84 Å. In the fourth H site, H is bonded in a linear geometry to two H atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Zn2+, and two H atoms.