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DOE OSTI · 1748917

Materials Data on Te3As2 by Materials Project

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Abstract

As2Te3 is Calaverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent As3- sites. In the first As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.83–3.00 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.77–3.12 Å. In the third As3- site, As3- is bonded to six Te2+ atoms to form a mixture of distorted corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of As–Te bond distances ranging from 2.75–3.26 Å. In the fourth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of As–Te bond distances ranging from 2.85–2.97 Å. In the fifth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of As–Te bond distances ranging from 2.80–3.08 Å. There are eight inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the second Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the third Te2+ site, Te2+ is bonded to six As3- atoms to form distorted edge-sharing TeAs6 octahedra. In the fourth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the fifth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the sixth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the seventh Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the eighth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms.

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36 MATERIALS SCIENCEAs-Tecrystal structureTe3As2

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2020-04-30. Materials Data on Te3As2 by Materials Project. https://doi.org/10.17188/1748917

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