Materials Data on CsGeBiS4 by Materials Project

Abstract

CsGeBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.95 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.45 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ge4+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ge4+, and two equivalent Bi3+ atoms.