Materials Data on AgI by Materials Project

Abstract

AgI is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five I1- atoms to form distorted AgI5 trigonal bipyramids that share corners with three equivalent AgI4 tetrahedra, corners with eight equivalent AgI5 trigonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.80 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share corners with six equivalent AgI4 tetrahedra, corners with three equivalent AgI5 trigonal bipyramids, and edges with three equivalent AgI5 trigonal bipyramids. There are three shorter (2.85 Å) and one longer (3.12 Å) Ag–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 trigonal pyramids.