Materials Data on K2SO4 by Materials Project

Abstract

K2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.38 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S6+ atom.