Materials Data on Cs3Bi2Cl9 by Materials Project

Abstract

Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.74 Å) and six longer (3.99 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–4.03 Å. Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.60 Å) and three longer (2.88 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ClCs3Bi2 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom.