Materials Data on Ba(CdSb)2 by Materials Project

Abstract

BaCd2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form BaSb6 octahedra that share corners with twelve equivalent CdSb4 tetrahedra, edges with six equivalent BaSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Ba–Sb bond lengths are 3.54 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent BaSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.94 Å) and one longer (3.02 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SbBa3Cd4 pentagonal bipyramids.