Materials Data on KZnB(H2Cl)2 by Materials Project

Abstract

KZnB(H2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to two H+0.50+ and five Cl1- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–Cl bond distances ranging from 3.25–3.65 Å. Zn2+ is bonded to two equivalent H+0.50+ and two Cl1- atoms to form distorted ZnH2Cl2 tetrahedra that share an edgeedge with one BH4 tetrahedra. Both Zn–H bond lengths are 1.85 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Zn–Cl bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one ZnH2Cl2 tetrahedra. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Zn2+ atom.