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DOE OSTI · 1714752

Materials Data on CeSe2 by Materials Project

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Abstract

CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.88 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms.

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36 MATERIALS SCIENCECe-SeCeSe2crystal structure

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2020-04-29. Materials Data on CeSe2 by Materials Project. https://doi.org/10.17188/1714752

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