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DOE OSTI2020

Materials Data on ReCl3 by Materials Project

ReCl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ReCl3 sheets oriented in the (0, 0, 1) direction. Re3+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.26–2.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Re3+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReCl4 by Materials Project

ReCl4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two ReCl4 ribbons oriented in the (1, 0, 0) direction. Re4+ is bonded to six Cl1- atoms to form a mixture of face and corner-sharing ReCl6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Re–Cl bond distances ranging from 2.28–2.46 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Re4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReCl5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗