Materials Data on Cs3TlO3 by Materials Project

Abstract

Cs3TlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.13 Å) and two longer (3.22 Å) Cs–O bond lengths. Tl3+ is bonded to four O2- atoms to form edge-sharing TlO4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.27 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cs1+ and two equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom.