Materials Data on NaSbSe2 by Materials Project
NaSbSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Na–Se bond distances ranging from 2.91–3.14 Å. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–Se bond distances ranging from 2.85–2.93 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.