Materials Data on ZrSCl6O by Materials Project

Abstract

ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.64 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.