Materials Data on Na2S2O7 by Materials Project

Abstract

Na2S2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.43–2.99 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of S–O bond distances ranging from 1.45–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom.