Materials Data on Cs3TlO3 by Materials Project

Abstract

Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.95–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.39 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom.