Materials Data on Na3C3S3O13 by Materials Project

Abstract

Na3S3O13(C)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve methane molecules and one Na3S3O13 framework. In the Na3S3O13 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the second 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 2.28–2.62 Å. In the third 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 2.24–3.05 Å. There are three inequivalent S+3.67+ sites. In the first S+3.67+ site, S+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.67+ site, S+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the third S+3.67+ site, S+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.49 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S+3.67+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S+3.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S+3.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.