Materials Data on NaB24S6(Br2O)12 by Materials Project

Abstract

Na(SO2)6(BBr)24 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of forty-eight bromoborane molecules and two Na(SO2)6 clusters. In each Na(SO2)6 cluster, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. S+1.17- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.17- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+1.17- atom.