Materials Data on FeH10S2NO11 by Materials Project

Abstract

(FeH2S2O9)2(NH3)2(H2)5(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; twelve dihydrogen molecules; four hydrogen peroxide molecules; and one FeH2S2O9 sheet oriented in the (0, 0, 1) direction. In the FeH2S2O9 sheet, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and 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 single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.