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DOE OSTI · 1316808

Materials Data on Tc2P3 by Materials Project

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Abstract

Tc2P3 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 P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Tc–P bond distances ranging from 2.33–2.75 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Tc–P bond distances ranging from 2.30–2.71 Å. In the third Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Tc–P bond distances ranging from 2.35–2.45 Å. In the fourth Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Tc–P bond distances ranging from 2.35–2.47 Å. There are six inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.24 Å. In the second P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. In the third P+0.33- site, P+0.33- is bonded in a distorted rectangular see-saw-like geometry to four Tc+0.50+ atoms. In the fourth P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the fifth P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.42 Å. In the sixth P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.39 Å.

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36 MATERIALS SCIENCEcrystal structureP-TcTc2P3

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2020-04-30. Materials Data on Tc2P3 by Materials Project. https://doi.org/10.17188/1316808

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36 MATERIALS SCIENCE↗