Materials Data on GeBiH8C2S4N by Materials Project

Abstract

GeBiS4(CH3)2NH2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two dimethylazanium molecules and one GeBiS4 sheet oriented in the (0, 0, 1) direction. In the GeBiS4 sheet, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ge4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ge4+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ge4+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms.