Materials Data on Rb2ZnI3 by Materials Project

Abstract

Rb2ZnI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to one Zn and six I atoms to form a mixture of distorted edge and corner-sharing RbZnI6 pentagonal bipyramids. The Rb–Zn bond length is 3.84 Å. There are a spread of Rb–I bond distances ranging from 3.68–3.97 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Rb–I bond distances ranging from 3.64–3.75 Å. Zn is bonded in a 3-coordinate geometry to one Rb and three I atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Zn–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to three Rb and one Zn atom. In the second I site, I is bonded in a 5-coordinate geometry to four Rb and one Zn atom.