Materials Data on Cs4Tl2O by Materials Project

Abstract

Cs4Tl2O crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in an L-shaped geometry to two equivalent Tl and two O atoms. Both Cs–Tl bond lengths are 4.61 Å. There are one shorter (2.81 Å) and one longer (2.93 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five equivalent Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.24–4.35 Å. The Cs–O bond length is 2.86 Å. Tl is bonded in a 11-coordinate geometry to seven Cs and four equivalent Tl atoms. There are two shorter (3.27 Å) and two longer (3.29 Å) Tl–Tl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six equivalent Cs atoms to form face-sharing OCs6 octahedra.