CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Cu(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. Se(1) is bonded to three equivalent Cu(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedra are not tilted.
CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu(1)-Se(1) bond lengths are 2.71 Å. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Cu(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Bi(1)-Se(1) bond lengths are 2.97 Å. Se(1) is bonded to three equivalent Cu(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedra are not tilted.