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DOE OSTI · 1188388

Materials Data on Co3Se4 by Materials Project

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Abstract

Co3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.35–2.49 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are four shorter (2.44 Å) and two longer (2.45 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.67+ atoms.

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36 MATERIALS SCIENCECo-SeCo3Se4crystal structure

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2020-07-16. Materials Data on Co3Se4 by Materials Project. https://doi.org/10.17188/1188388

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