Materials Data on NaH2CSO4F3 by Materials Project

Abstract

NaSO4H2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules; four hydrogen molecules; and one NaSO4 sheet oriented in the (1, 0, 0) 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 2.28–2.76 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one S4+, and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S4+ atom.