Materials Data on Pb3SeO5 by Materials Project

Abstract

Pb3SeO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Pb3SeO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.77 Å. Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one Se2- atom.