Materials Data on ZrSO6 by Materials Project

Abstract

ZrSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S 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 bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.