Materials Data on CuPbBr3 by Materials Project
CuPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 3.28 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are two shorter (2.80 Å) and four longer (3.08 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cu1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCu2Pb2 tetrahedra.
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