Materials Data on ZrS2O13 by Materials Project

Abstract

ZrS2O11O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and one ZrS2O11 cluster. In the ZrS2O11 cluster, Zr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.88–2.81 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zr atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom.