Materials Data on Pb4SeBr6 by Materials Project

Abstract

Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.84 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.63 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.04–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.84 Å. Both Pb–Br bond lengths are 3.08 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.69 Å. Se2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.