Materials Data on Pb3BrF5 by Materials Project
Pb3BrF5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.22–2.52 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent Br1- and two F1- atoms. There are two shorter (2.98 Å) and one longer (3.16 Å) Pb–Br bond lengths. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.34–2.49 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Pb2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.