Materials Data on Zr6CI14 by Materials Project

Abstract

Zr6I14C crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14C sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with four equivalent ZrCI5 octahedra. The Zr–C bond length is 2.27 Å. All Zr–I bond lengths are 2.87 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five I1- atoms to form distorted ZrCI5 octahedra that share corners with two equivalent ZrCI5 octahedra, edges with two equivalent ZrCI5 octahedra, and edges with two equivalent ZrCI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.39 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.22 Å. C4- 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 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr3+ atoms.