Materials Data on NaBiSe2 by Materials Project

Abstract

NaBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.97 Å) and two longer (3.20 Å) Na–Se bond lengths. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.96 Å) and four longer (2.97 Å) Bi–Se bond lengths. Se2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.