Materials Data on Zr3SO9 by Materials Project

Abstract

Zr3SO9 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr3SO9 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zr4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.