Materials Data on Ag2PbI4 by Materials Project

Abstract

Ag2PbI4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share corners with six equivalent AgI6 octahedra, edges with four equivalent AgI6 octahedra, and edges with four equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.14 Å) and four longer (3.19 Å) Ag–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with four equivalent PbI6 octahedra and edges with eight equivalent AgI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.19 Å) and two longer (3.21 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Ag1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to four equivalent Ag1+ and one Pb2+ atom to form a mixture of corner and edge-sharing IAg4Pb square pyramids.