Materials Data on Zr6GeI14 by Materials Project

Abstract

(Zr3I7)2Ge crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four germanium molecules and two Zr3I7 sheets oriented in the (1, 0, 0) direction. In each Zr3I7 sheet, there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.89–3.12 Å. In the second Zr2+ site, Zr2+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Zr–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr2+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr2+ atoms.