Materials Data on Ba(CdP)2 by Materials Project

Abstract

Ba(CdP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ba–P bond lengths are 3.28 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.69 Å) and one longer (2.78 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Cd4 pentagonal bipyramids.