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DOE OSTI · 1202019

Materials Data on Cr3Se4 by Materials Project

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Abstract

Cr3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are two shorter (2.60 Å) and four longer (2.62 Å) Cr–Se bond lengths. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.51–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

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36 MATERIALS SCIENCECr-SeCr3Se4crystal structure

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2020-08-03. Materials Data on Cr3Se4 by Materials Project. https://doi.org/10.17188/1202019

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