Materials Data on Na2SO4 by Materials Project

Abstract

Na2SO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form edge-sharing NaO12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.90 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.17 Å. S6+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Na1+ and one S6+ atom.