Materials Data on Pb9(Br5O2)2 by Materials Project

Abstract

Pb9(O2Br5)2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are one shorter (2.77 Å) and four longer (3.11 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Br bond distances ranging from 2.91–3.82 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.40 Å. There are one shorter (3.54 Å) and one longer (3.59 Å) Pb–Br bond lengths. O2- is bonded to four Pb2+ and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing OPb4Br tetrahedra. The O–Br bond length is 3.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to eight Pb2+ and four equivalent O2- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to five Pb2+ atoms.