Materials Data on Cs12Sn2Bi6O by Materials Project

Abstract

Cs12Sn2Bi6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Sn, and six equivalent Bi atoms. There are one shorter (4.02 Å) and one longer (4.03 Å) Cs–Cs bond lengths. There are one shorter (4.31 Å) and one longer (4.32 Å) Cs–Sn bond lengths. There are a spread of Cs–Bi bond distances ranging from 4.34–4.42 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to four equivalent Bi and one O atom. There are a spread of Cs–Bi bond distances ranging from 3.92–4.33 Å. The Cs–O bond length is 3.01 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Cs and three equivalent Bi atoms. All Sn–Bi bond lengths are 2.88 Å. Bi is bonded in a 11-coordinate geometry to ten Cs and one Sn atom. O is bonded in an octahedral geometry to six equivalent Cs atoms.