Materials Data on Zr6B(Cl3O4)6 by Materials Project

Abstract

Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.