Materials Data on Zr6CCl14 by Materials Project

Abstract

Zr6Cl14C 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 C4- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–C bond length is 2.24 Å. There are four shorter (2.53 Å) and one longer (3.03 Å) Zr–Cl bond lengths. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–C bond length is 2.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.69 Å. C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms.