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DOE OSTI · 1743035

Materials Data on FeAgSe2 by Materials Project

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Abstract

FeAgSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Fe–Se bond lengths are 2.35 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent FeSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. Se2- is bonded to two equivalent Fe3+ and two equivalent Ag1+ atoms to form corner-sharing SeFe2Ag2 tetrahedra.

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36 MATERIALS SCIENCEAg-Fe-Secrystal structureFeAgSe2

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2020-05-05. Materials Data on FeAgSe2 by Materials Project. https://doi.org/10.17188/1743035

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