Materials Data on NiAgSe2 by Materials Project
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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