Materials Data on Zr6SiI14 by Materials Project

Abstract

Zr6SiI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one Si4- and five I1- atoms to form a mixture of corner and edge-sharing ZrSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–Si bond length is 2.57 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.11 Å. In the second Zr3+ site, Zr3+ is bonded to one Si4- and five I1- atoms to form a mixture of distorted corner and edge-sharing ZrSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–Si bond length is 2.51 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.53 Å. Si4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Zr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms.