Materials Data on MnSn4H24C8(Se5N)2 by Materials Project

Abstract

Mn(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 Mn(Sn2Se5)2 framework. In the Mn(Sn2Se5)2 framework, Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.56 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.60 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 Mn2+ and one Sn4+ atom.