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DOE OSTI2020

Materials Data on CrAgS2 by Materials Project

AgCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.45 Å) Cr–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.72 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing SCr3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrAgS2 by Materials Project

AgCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.27 Å) and three longer (2.28 Å) Cr–S bond lengths. Ag1+ is bonded in a distorted single-bond geometry to one S2- atom. The Ag–S bond length is 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗