Materials Data on NaCSCl3O4 by Materials Project

Abstract

NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.