Materials Data on KBiSe2 by Materials Project

Abstract

KBiSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of K–Se bond distances ranging from 3.10–3.50 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–Se bond distances ranging from 2.92–3.10 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.