Materials Data on FeGe4H24C8(S5N)2 by Materials Project

Abstract

Fe(Ge2S5)2(N(CH3)4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Fe(Ge2S5)2 framework. In the Fe(Ge2S5)2 framework, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra and corners with three equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Ge4+ atom.