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DOE OSTI · 1203695

Materials Data on Lu(NbCl3)6 by Materials Project

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Abstract

LuNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.61 Å. Nb+2.50+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.50+ atom.

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36 MATERIALS SCIENCECl-Lu-Nbcrystal structureLu(NbCl3)6

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2020-07-23. Materials Data on Lu(NbCl3)6 by Materials Project. https://doi.org/10.17188/1203695

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