Materials Data on Zr6FeCl14 by Materials Project

Abstract

Zr6Cl14Fe crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the second Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.41 Å. There are four shorter (2.56 Å) and one longer (2.99 Å) Zr–Cl bond lengths. Fe2+ is bonded in an octahedral geometry to six Zr2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.