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DOE OSTI · 1188528

Materials Data on TaTlSe3 by Materials Project

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Abstract

TaTlSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.40–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Tl1+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-Ta-TlTaTlSe3

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2020-07-24. Materials Data on TaTlSe3 by Materials Project. https://doi.org/10.17188/1188528

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