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DOE OSTI · 1313060

Materials Data on Ti3Se4 by Materials Project

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Abstract

Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-TiTi3Se4

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2020-07-14. Materials Data on Ti3Se4 by Materials Project. https://doi.org/10.17188/1313060

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