Materials Data on Zr6FeI14 by Materials Project

Abstract

Zr6I14Fe crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14Fe sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Fe2+ and five I1- atoms to form distorted ZrFeI5 octahedra that share corners with two equivalent ZrFeI5 octahedra, edges with two equivalent ZrFeI5 octahedra, and edges with two equivalent ZrFeI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–Fe bond length is 2.54 Å. There are a spread of Zr–I bond distances ranging from 2.90–3.18 Å. In the second Zr2+ site, Zr2+ is bonded to one Fe2+ and four I1- atoms to form distorted ZrFeI4 square pyramids that share a cornercorner with one ZrFeI4 square pyramid and edges with four equivalent ZrFeI5 octahedra. The Zr–Fe bond length is 2.45 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Zr–I bond lengths. Fe2+ is bonded in a distorted octahedral 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 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 2-coordinate geometry to two Zr2+ atoms.