Materials Data on Pd(PbBr3)2 by Materials Project

Abstract

Pd(PbBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six Br1- atoms to form distorted corner-sharing PdBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Pd–Br bond distances ranging from 2.47–3.35 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.01–3.40 Å. There are three 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 in a 1-coordinate geometry to two equivalent Pd2+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and two equivalent Pb2+ atoms.