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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrFeCl6 by Materials Project

ZrFeCl6 is Aluminum trichloride-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrFeCl6 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share edges with three equivalent FeCl6 octahedra. All Zr–Cl bond lengths are 2.50 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with three equivalent ZrCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeCl14 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeCl15 by Materials Project

Fe(Zr2Cl5)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two iron molecules and two Zr2Cl5 frameworks. In each Zr2Cl5 framework, Zr2+ is bonded to five Cl1- atoms to form corner-sharing ZrCl5 square pyramids. There are four shorter (2.56 Å) and one longer (2.74 Å) Zr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.

36 MATERIALS SCIENCE↗