Materials Data on NaH12C4S2BrO2 by Materials Project

Abstract

NaS2O2Br(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen methane molecules and two NaS2O2Br ribbons oriented in the (1, 0, 0) direction. In each NaS2O2Br ribbon, Na1+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing NaBrO4 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. The Na–Br bond length is 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S2- atom. Br1- is bonded in a single-bond geometry to one Na1+ atom.