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DOE OSTI · 1716132

Materials Data on TaN2Cl5 by Materials Project

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Abstract

(Ta2NCl10)2(N2)3 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta5+ is bonded to one N and five Cl1- atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–N bond length is 2.13 Å. There are one shorter (2.32 Å) and four longer (2.35 Å) Ta–Cl bond lengths. N is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

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36 MATERIALS SCIENCECl-N-Tacrystal structureTaN2Cl5

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2020-04-30. Materials Data on TaN2Cl5 by Materials Project. https://doi.org/10.17188/1716132

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