Materials Data on CuBiSe2 by Materials Project
CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent CuSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–Se bond lengths are 2.71 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent CuSe6 octahedra, edges with six equivalent CuSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Bi–Se bond lengths are 2.97 Å. Se2- is bonded to three equivalent Cu1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.