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DOE OSTI · 1275851

Materials Data on TaI5 by Materials Project

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Abstract

TaI5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaI5 clusters. Ta5+ is bonded to six I1- atoms to form edge-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.66–2.94 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.

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36 MATERIALS SCIENCEcrystal structureI-TaTaI5

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2020-04-30. Materials Data on TaI5 by Materials Project. https://doi.org/10.17188/1275851

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