Materials Data on Ce5BiSb4 by Materials Project

Ce5BiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Bi and three equivalent Sb atoms to form a mixture of edge and corner-sharing CeBi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ce–Bi bond lengths are 3.27 Å. All Ce–Sb bond lengths are 3.16 Å. In the second Ce site, Ce is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.20 Å. In the third Ce site, Ce is bonded to six Sb atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.19 Å) and three longer (3.20 Å) Ce–Sb bond lengths. Bi is bonded to six equivalent Ce atoms to form BiCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with six equivalent BiCe6 octahedra, and edges with six equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with three equivalent BiCe6 octahedra, corners with three equivalent SbCe6 octahedra, edges with three equivalent BiCe6 octahedra, and edges with nine SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Sb site, Sb is bonded to six Ce atoms to form a mixture of edge and corner-sharing SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.