Materials Data on Ga2Sb2H16C4S7N2 by Materials Project

Abstract

Ga2Sb2S7((CH3)2NH2)2 is Germanium disuphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two Ga2Sb2S7 sheets oriented in the (0, 0, 1) direction. In each Ga2Sb2S7 sheet, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Sb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom.