Materials Data on Bi2PbF8 by Materials Project

Abstract

PbBi2F8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Pb–F bond lengths are 2.60 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.26–2.62 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FBi2Pb2 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing FBi4 tetrahedra. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom.