Materials Data on Pb3IF5 by Materials Project

Abstract

Pb3IF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three equivalent I1- and seven F1- atoms. There are two shorter (3.70 Å) and one longer (3.71 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.44–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and four F1- atoms. All Pb–I bond lengths are 3.37 Å. There are one shorter (2.34 Å) and three longer (2.57 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–3.06 Å. I1- is bonded in a 3-coordinate geometry to six Pb2+ and seven F1- atoms. There are a spread of I–F bond distances ranging from 3.80–3.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with six FPb4 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, edges with three equivalent FPb4 tetrahedra, and edges with three equivalent FPb4I3 trigonal pyramids. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with six equivalent FPb4 tetrahedra, corners with six FPb4 trigonal pyramids, edges with three equivalent FPb4I3 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the third F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 trigonal pyramids that share corners with ten FPb4 tetrahedra, edges with nine FPb4 trigonal pyramids, and a faceface with one FPb4I3 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 tetrahedra that share corners with ten FPb4 trigonal pyramids, edges with nine FPb4 tetrahedra, and a faceface with one FPb4I3 trigonal pyramid. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to six Pb2+ and one I1- atom.