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DOE OSTI · 1725203

Materials Data on InAgSe2 by Materials Project

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Abstract

AgInSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent AgSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.75 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with six equivalent AgSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.76 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing SeIn3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing SeInAg3 tetrahedra.

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36 MATERIALS SCIENCEAg-In-Secrystal structureInAgSe2

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2020-05-04. Materials Data on InAgSe2 by Materials Project. https://doi.org/10.17188/1725203

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