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DOE OSTI2020

Materials Data on PbBrCl by Materials Project

PbClBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to three equivalent Br1- and four equivalent Cl1- atoms. There are one shorter (3.01 Å) and two longer (3.24 Å) Pb–Br bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.93–3.30 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PbBrCl by Materials Project

PbClBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are one shorter (3.18 Å) and four longer (3.48 Å) Pb–Br bond lengths. All Pb–Cl bond lengths are 2.99 Å. Br1- is bonded in a 1-coordinate geometry to five equivalent Pb2+ atoms. Cl1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing ClPb4 tetrahedra.

36 MATERIALS SCIENCE↗