Materials Data on SrPb2Br6O5 by Materials Project

Abstract

SrPb2O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. Pb4+ is bonded in a single-bond geometry to one O2- and one Br atom. The Pb–O bond length is 2.53 Å. The Pb–Br bond length is 2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Pb4+, and one Br atom. The O–Br bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted square pyramidal geometry to one Sr2+ and four Br atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) O–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O2- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Pb4+ and one O2- atom. In the third Br site, Br is bonded in a single-bond geometry to one O2- atom.