Materials Data on Ca(ZnP)2 by Materials Project

Abstract

Ca(ZnP)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 ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ca–P bond lengths are 2.95 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing PCa3Zn4 pentagonal bipyramids.