Materials Data on FeS6(NO2)9 by Materials Project

Abstract

(Fe(SO3)6)2(N2)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of nine ammonia molecules and one Fe(SO3)6 cluster. In the Fe(SO3)6 cluster, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the third S2- site, S2- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2- atom.