KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form KSe6 octahedra that share corners with six equivalent K(1)Se6 octahedra, edges with four equivalent K(1)Se6 octahedra, and edges with eight equivalent Bi(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with eight equivalent K(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1) and four equivalent Bi(1) atoms to form SeK2Bi4 octahedra that share corners with six equivalent Se(1)K2Bi4 octahedra, edges with four equivalent Se(1)K2Bi4 octahedra, and edges with eight equivalent Se(2)K4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent K(1) and two equivalent Bi(1) atoms to form SeK4Bi2 octahedra that share corners with six equivalent Se(2)K4Bi2 octahedra, edges with four equivalent Se(2)K4Bi2 octahedra, and edges with eight equivalent Se(1)K2Bi4 octahedra. The corner-sharing octahedra are not tilted.
KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form KSe6 octahedra that share corners with six equivalent K(1)Se6 octahedra, edges with four equivalent K(1)Se6 octahedra, and edges with eight equivalent Bi(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Both K(1)-Se(1) bond lengths are 3.03 Å. All K(1)-Se(2) bond lengths are 3.13 Å. Bi(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with eight equivalent K(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Both Bi(1)-Se(2) bond lengths are 3.03 Å. All Bi(1)-Se(1) bond lengths are 3.13 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1) and four equivalent Bi(1) atoms to form SeK2Bi4 octahedra that share corners with six equivalent Se(1)K2Bi4 octahedra, edges with four equivalent Se(1)K2Bi4 octahedra, and edges with eight equivalent Se(2)K4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent K(1) and two equivalent Bi(1) atoms to form SeK4Bi2 octahedra that share corners with six equivalent Se(2)K4Bi2 octahedra, edges with four equivalent Se(2)K4Bi2 octahedra, and edges with eight equivalent Se(1)K2Bi4 octahedra. The corner-sharing octahedra are not tilted.