Materials Data on TiAgSe2 by Materials Project
TiAgSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.63 Å) Ti–Se bond lengths. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.55 Å) and three longer (2.78 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 Ti3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ti3+ and three equivalent Ag1+ atoms.
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