Materials Data on Zn2InI4 by Materials Project

Abstract

Zn2InI4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Zn2InI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four I atoms. There are a spread of Zn–I bond distances ranging from 2.62–2.71 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to one In and two I atoms. The Zn–In bond length is 2.77 Å. There are one shorter (2.71 Å) and one longer (2.77 Å) Zn–I bond lengths. In is bonded in a distorted rectangular see-saw-like geometry to one Zn and three I atoms. There are one shorter (3.25 Å) and two longer (3.42 Å) In–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two Zn atoms. In the second I site, I is bonded in a distorted single-bond geometry to one Zn and one In atom. In the third I site, I is bonded in a 3-coordinate geometry to two Zn and one In atom.