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DOE OSTI · 1742893

Materials Data on ThCrSe3 by Materials Project

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Abstract

ThCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.25 Å. Cr2+ is bonded to six Se2- atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–Se bond distances ranging from 2.54–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Th4+ and two equivalent Cr2+ atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Cr2+ atoms.

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36 MATERIALS SCIENCECr-Se-Thcrystal structureThCrSe3

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2020-05-02. Materials Data on ThCrSe3 by Materials Project. https://doi.org/10.17188/1742893

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