Materials Data on ZrS2O9 by Materials Project

Abstract

ZrS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZrS2O9 sheet oriented in the (1, 0, 0) direction. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There is one shorter (1.42 Å) and three longer (1.52 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are nine 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 water-like geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Zr atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and 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.