Materials Data on HfSO6 by Materials Project

Abstract

HfSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.16 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 2-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom.