Materials Data on TbAgSe2 by Materials Project

Abstract

TbAgSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent TbSe6 octahedra, edges with four equivalent TbSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Tb–Se bond distances ranging from 2.88–2.90 Å. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent TbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ag–Se bond distances ranging from 2.88–3.19 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tb3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeTb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second Se2- site, Se2- is bonded to three equivalent Tb3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeTb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.