Materials Data on In2Sb2H16C4S7N2 by Materials Project

Abstract

In2Sb2S7((CH3)2NH2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two In2Sb2S7 sheets oriented in the (1, 0, 0) direction. In each In2Sb2S7 sheet, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) In–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. All Sb–S bond lengths are 2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom.