Materials Data on Na2S2O5 by Materials Project

Abstract

Na2S2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.96 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. In the third S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S4+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom.