Materials Data on Pb3Se2(IO3)2 by Materials Project

Abstract

Pb3(SeO3)2I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.84 Å. Both Pb–I bond lengths are 3.40 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 5-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. There are a spread of Pb–I bond distances ranging from 3.28–3.59 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.33+, one Se2+, and two equivalent I1- atoms. There are one shorter (3.42 Å) and one longer (3.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. I1- is bonded in a 6-coordinate geometry to four Pb+3.33+ and two equivalent O2- atoms.