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DOE OSTI · 1312860

Materials Data on TaSe2 by Materials Project

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Abstract

TaSe2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-TaTaSe2

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2020-07-16. Materials Data on TaSe2 by Materials Project. https://doi.org/10.17188/1312860

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