Materials Data on Sb4H8C2S7N by Materials Project

Abstract

(CH3)2NH2Sb4S7 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four Sb4S7 ribbons oriented in the (1, 0, 0) direction. In each Sb4S7 ribbon, there are three inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Sb–S bond lengths. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Sb–S bond lengths. In the third Sb+0.25+ site, Sb+0.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+0.25+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Sb+0.25+ and one S2- atom. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb+0.25+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms.