Materials Data on CsAg2I3 by Materials Project

Abstract

CsAg2I3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.29 Å. Ag1+ is bonded to four I1- atoms to form a mixture of distorted corner and edge-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–3.00 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ag1+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Ag1+ atoms.