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DOE OSTI2020

Materials Data on PbBr2 by Materials Project

PbBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 2.91–3.58 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrPb4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PbBr2 by Materials Project

PbBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Pb–Br bond lengths are 3.06 Å. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗