Materials Data on Pb2IOF by Materials Project

Abstract

Pb2OIF crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to two equivalent O2-, four equivalent I1-, and two equivalent F1- atoms. Both Pb–O bond lengths are 2.37 Å. There are a spread of Pb–I bond distances ranging from 3.52–3.91 Å. Both Pb–F bond lengths are 2.60 Å. O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.