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DOE OSTI · 1679903

Materials Data on Ti5CoSe10 by Materials Project

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Abstract

Ti5CoSe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.54–2.61 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–Se bond distances ranging from 2.56–2.59 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share a cornercorner with one CoSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.55–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.51 Å) and two longer (2.52 Å) Co–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms.

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36 MATERIALS SCIENCECo-Se-Ticrystal structureTi5CoSe10

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2020-04-30. Materials Data on Ti5CoSe10 by Materials Project. https://doi.org/10.17188/1679903

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