Materials Data on FeSn4H24C8(Se5N)2 by Materials Project

Abstract

Fe(Sn2Se5)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(Sn2Se5)2 framework. In the Fe(Sn2Se5)2 framework, Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Sn4+ atom.