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DOE OSTI · 1747074

Materials Data on NbN2Cl5 by Materials Project

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Abstract

(Nb2NCl10)2(N2)3 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Nb2NCl10 clusters. In each Nb2NCl10 cluster, Nb5+ is bonded to one N and five Cl1- atoms to form corner-sharing NbNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–N bond length is 2.19 Å. There are one shorter (2.32 Å) and four longer (2.36 Å) Nb–Cl bond lengths. N is bonded in a distorted 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 single-bond geometry to one Nb5+ atom.

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36 MATERIALS SCIENCECl-N-Nbcrystal structureNbN2Cl5

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2020-04-30. Materials Data on NbN2Cl5 by Materials Project. https://doi.org/10.17188/1747074

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