Materials Data on Zr2SO3 by Materials Project

Abstract

Zr2SO3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to two equivalent S2- and six O2- atoms. Both Zr–S bond lengths are 2.48 Å. There are four shorter (2.28 Å) and two longer (2.48 Å) Zr–O bond lengths. S2- is bonded in a 10-coordinate geometry to four equivalent Zr4+ and six O2- atoms. There are four shorter (2.73 Å) and two longer (2.76 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form OZr4 tetrahedra that share corners with four equivalent OZr4 tetrahedra and edges with four equivalent OZr4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ and two equivalent S2- atoms to form distorted OZr4S2 tetrahedra that share corners with six equivalent OZr4S2 tetrahedra and edges with four equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and four equivalent S2- atoms.