Materials Data on Zr6CoI14 by Materials Project

Abstract

Zr6CoI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6CoI14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Co2+ and five I1- atoms to form a mixture of distorted edge and corner-sharing ZrCoI5 square pyramids. The Zr–Co bond length is 2.55 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.15 Å. In the second Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to one Co2+ and four I1- atoms. The Zr–Co bond length is 2.47 Å. There are two shorter (2.88 Å) and two longer (2.90 Å) Zr–I bond lengths. Co2+ is bonded in a 6-coordinate geometry to six Zr2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr2+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 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 2-coordinate geometry to two Zr2+ atoms.