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DOE OSTI · 1267849

Materials Data on RePCl8O by Materials Project

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Abstract

RePOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four RePOCl8 clusters. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Re–O bond length is 2.17 Å. There are a spread of Re–Cl bond distances ranging from 2.25–2.35 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReCl5O octahedra. The corner-sharing octahedral tilt angles are 36°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.

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36 MATERIALS SCIENCECl-O-P-Recrystal structureRePCl8O

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2020-05-02. Materials Data on RePCl8O by Materials Project. https://doi.org/10.17188/1267849

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36 MATERIALS SCIENCE↗