Materials Data on Cs8Tl8O by Materials Project

Abstract

Cs8Tl8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Tl atoms. There are three shorter (3.94 Å) and three longer (4.02 Å) Cs–Tl bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.00–4.42 Å. The Cs–O bond length is 2.95 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Cs and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.24 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to five Cs and five Tl atoms. There are two shorter (3.23 Å) and two longer (3.34 Å) Tl–Tl bond lengths. O is bonded in an octahedral geometry to six equivalent Cs atoms.