Materials Data on Zr6PI14 by Materials Project

Abstract

Zr6PI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6PI14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one P3- and five I1- atoms to form a mixture of edge and corner-sharing ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–P bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.16 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one P3- and four I1- atoms. The Zr–P bond length is 2.46 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. P3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms.