Materials Data on K2SO4 by Materials Project

Abstract

K2SO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.61 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.43 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form edge-sharing KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (3.20 Å) K–O bond lengths. S6+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two equivalent O2- atoms. Both O–O bond lengths are 2.19 Å.