Materials Data on BaPb2BrF5 by Materials Project
BaPb2BrF5 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 (3.05 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 Br1- and four equivalent F1- atoms. All Pb–Br bond lengths are 3.50 Å. All Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent Br1- and five F1- atoms. All Pb–Br bond lengths are 3.74 Å. There are one shorter (2.33 Å) and four longer (2.43 Å) Pb–F bond lengths. Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. 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+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FBa2Pb2 tetrahedra.