Materials Data on Ca(BeP)2 by Materials Project

Abstract

Ca(BeP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent BeP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent BeP4 tetrahedra. All Ca–P bond lengths are 2.87 Å. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent BeP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent BeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. All Be–P bond lengths are 2.24 Å. P3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Be2+ atoms.