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DOE OSTI · 1275766

Materials Data on Zr(SeCl6)2 by Materials Project

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Abstract

Zr(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.

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36 MATERIALS SCIENCECl-Se-Zrcrystal structureZr(SeCl6)2

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2020-04-30. Materials Data on Zr(SeCl6)2 by Materials Project. https://doi.org/10.17188/1275766

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36 MATERIALS SCIENCE↗