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DOE OSTI · 1276093

Materials Data on In5AgSe8 by Materials Project

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Abstract

AgIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms.

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36 MATERIALS SCIENCEAg-In-Secrystal structureIn5AgSe8

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2020-07-18. Materials Data on In5AgSe8 by Materials Project. https://doi.org/10.17188/1276093

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