Materials Data on Cs4PbO4 by Materials Project

Abstract

Cs4PbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 2.99–3.49 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with four equivalent PbO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.88–2.99 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 3.09–3.23 Å. In the fourth 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 2.86–3.63 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four equivalent CsO4 trigonal pyramids. There are three shorter (2.12 Å) and one longer (2.13 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb4+ atom. In the fourth O2- site, O2- is bonded to five Cs1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–46°.