Materials Data on Cs3Bi2I9 by Materials Project

Abstract

Cs3Bi2I9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.13–4.53 Å. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Bi3+ atom. In the third I1- site, I1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing ICs3Bi2 square pyramids. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom.