Materials Data on KBiSe2 by Materials Project

Abstract

KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with six equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.13 Å) K–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.13 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent K1+ and two equivalent Bi3+ atoms to form SeK4Bi2 octahedra that share corners with six equivalent SeK4Bi2 octahedra and edges with twelve SeK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.