Materials Data on BaPb2IF5 by Materials Project

Abstract

BaPb2IF5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. There are eight shorter (2.83 Å) and four longer (3.09 Å) Ba–F bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. All Pb–I bond lengths are 3.64 Å. All Pb–F bond lengths are 2.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent I1- and five F1- atoms. All Pb–I bond lengths are 3.88 Å. There are one shorter (2.32 Å) and four longer (2.44 Å) Pb–F bond lengths. I1- is bonded in a 4-coordinate geometry to eight Pb2+ and eight equivalent F1- atoms. All I–F bond lengths are 3.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pb2+ atom. In the second F1- site, F1- is bonded to two equivalent Ba2+, two Pb2+, and two equivalent I1- atoms to form a mixture of distorted corner, edge, and face-sharing FBa2Pb2I2 tetrahedra.