Materials Data on Cs12Sn2As6O by Materials Project

Abstract

Cs12Sn2As6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+, four equivalent As3-, and one O2- atom. Both Cs–Cs bond lengths are 4.11 Å. There are a spread of Cs–As bond distances ranging from 3.68–4.13 Å. The Cs–O bond length is 2.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six equivalent As3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are two shorter (4.08 Å) and four longer (4.09 Å) Cs–As bond lengths. Sn4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.59 Å. As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms.