Materials Data on CsSiBiS4 by Materials Project

Abstract

CsSiBiS4 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 3.52–3.86 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.18 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.55 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 Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Si4+, and one Bi3+ atom.