Materials Data on WS2O9 by Materials Project

Abstract

WS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WS2O9 sheet oriented in the (1, 0, 0) direction. W6+ is bonded to seven O2- atoms to form distorted WO7 pentagonal bipyramids that share corners with two SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.71–2.23 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid and an edgeedge with one WO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid and an edgeedge with one WO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.42–1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom.