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DOE OSTI · 1716877

Materials Data on Ti3Se4 by Materials Project

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Abstract

Ti3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ 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 49–56°. There are two shorter (2.57 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ 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 49–56°. There are a spread of Ti–Se bond distances ranging from 2.53–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-TiTi3Se4

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2020-05-03. Materials Data on Ti3Se4 by Materials Project. https://doi.org/10.17188/1716877

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