Materials Data on Cs4Sn23 by Materials Project

Abstract

Cs4Sn23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve Sn atoms. There are eight shorter (4.29 Å) and four longer (4.50 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (4.06 Å) and twelve longer (4.19 Å) Cs–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.01 Å. In the second Sn site, Sn is bonded to four equivalent Cs and four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing SnCs4Sn4 tetrahedra. In the third Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.90 Å.