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DOE OSTI · 1716056

Materials Data on K(Ti3Se4)2 by Materials Project

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Abstract

K(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.39 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

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36 MATERIALS SCIENCEcrystal structureK(Ti3Se4)2K-Se-Ti

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2020-04-29. Materials Data on K(Ti3Se4)2 by Materials Project. https://doi.org/10.17188/1716056

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