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DOE OSTI2020

Materials Data on FeAgS2 by Materials Project

AgFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Ag–S bond lengths are 2.55 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Ag1+ atoms to form corner-sharing SFe2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgS2 by Materials Project

AgFeS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Fe–S bond lengths. Ag1+ is bonded in a 1-coordinate geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.76 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe3+ and one Ag1+ atom to form distorted corner-sharing SFe3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗