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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrAgSe2 by Materials Project

AgCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.53 Å) and three longer (2.59 Å) Cr–Se bond lengths. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.56 Å) and three longer (2.80 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing SeCr3Ag trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrAgSe2 by Materials Project

AgCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form distorted edge-sharing CrSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.62 Å) Cr–Se bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.87 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and three equivalent Ag1+ atoms to form distorted edge-sharing SeCr3Ag3 octahedra.

36 MATERIALS SCIENCE↗