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DOE OSTI · 1201990

Materials Data on NbCl3O by Materials Project

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Abstract

NbOCl3 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two NbOCl3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Nb–O bond lengths are 1.94 Å. There are two shorter (2.30 Å) and two longer (2.59 Å) Nb–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

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36 MATERIALS SCIENCECl-Nb-Ocrystal structureNbCl3O

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2020-07-14. Materials Data on NbCl3O by Materials Project. https://doi.org/10.17188/1201990

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