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DOE OSTI · 1274726

Materials Data on TaBr5 by Materials Project

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Abstract

TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.

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36 MATERIALS SCIENCEBr-Tacrystal structureTaBr5

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2020-05-01. Materials Data on TaBr5 by Materials Project. https://doi.org/10.17188/1274726

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