Materials Data on NaB6S4(Br3O4)2 by Materials Project

Abstract

Na(SO2)4(BBr)6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twenty-four bromoborane molecules and two Na(SO2)4 ribbons oriented in the (0, 0, 1) direction. In each Na(SO2)4 ribbon, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. There are four inequivalent S+0.75- sites. In the first S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S+0.75- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S+0.75- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom.