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DOE OSTI · 1350139

Materials Data on NiAgSe2 by Materials Project

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Abstract

NiAgSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni3+ is bonded to six Se2- atoms to form edge-sharing NiSe6 octahedra. There are three shorter (2.42 Å) and three longer (2.46 Å) Ni–Se bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are one shorter (2.56 Å) and three longer (2.81 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ni3+ and one Ag1+ atom to form distorted corner-sharing SeNi3Ag tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ni3+ and three equivalent Ag1+ atoms.

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36 MATERIALS SCIENCEAg-Ni-Secrystal structureNiAgSe2

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2020-07-16. Materials Data on NiAgSe2 by Materials Project. https://doi.org/10.17188/1350139

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