Materials Data on CeZnAgP2 by Materials Project

Abstract

CeAgZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce3+ is bonded to six P3- atoms to form CeP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.90 Å) and three longer (2.96 Å) Ce–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.54 Å) and one longer (2.62 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.54 Å) and one longer (2.59 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PCe3Zn3Ag pentagonal bipyramids that share corners with three equivalent PCe3ZnAg3 pentagonal bipyramids and edges with twelve PCe3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Ce3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing PCe3ZnAg3 pentagonal bipyramids.