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DOE OSTI · 1312809

Materials Data on Tc2As3 by Materials Project

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Abstract

Tc2As3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of distorted edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Tc–As bond distances ranging from 2.47–2.71 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of distorted edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Tc–As bond distances ranging from 2.48–2.60 Å. In the third Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Tc–As bond distances ranging from 2.46–2.58 Å. In the fourth Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Tc–As bond distances ranging from 2.45–2.58 Å. There are six inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.49 Å. In the second As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. In the third As+0.33- site, As+0.33- is bonded in a distorted rectangular see-saw-like geometry to four Tc+0.50+ atoms. In the fourth As+0.33- site, As+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the fifth As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.82 Å. In the sixth As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.70 Å.

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36 MATERIALS SCIENCEAs-Tccrystal structureTc2As3

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2020-07-15. Materials Data on Tc2As3 by Materials Project. https://doi.org/10.17188/1312809

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36 MATERIALS SCIENCE↗