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DOE OSTI · 1268918

Materials Data on Nb2Te4Cl10O by Materials Project

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Abstract

Nb2Te2OCl10(Te)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and one Nb2Te2OCl10 ribbon oriented in the (1, 0, 1) direction. In the Nb2Te2OCl10 ribbon, Nb4+ is bonded to one O2- and five Cl1- atoms to form corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 1.91 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.51 Å. Te1+ is bonded in a distorted single-bond geometry to two Cl1- atoms. There are one shorter (3.14 Å) and one longer (3.32 Å) Te–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb4+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ and one Te1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom.

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36 MATERIALS SCIENCECl-Nb-O-Tecrystal structureNb2Te4Cl10O

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2020-07-18. Materials Data on Nb2Te4Cl10O by Materials Project. https://doi.org/10.17188/1268918

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36 MATERIALS SCIENCE↗