Materials Data on LaZnAgP2 by Materials Project

Abstract

AgZnLaP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.95 Å) and three longer (3.05 Å) La–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.55 Å) and one longer (2.65 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are one shorter (2.55 Å) and three longer (2.58 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent La3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PLa3Zn3Ag pentagonal bipyramids that share corners with three equivalent PLa3ZnAg3 pentagonal bipyramids and edges with twelve PLa3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent La3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PLa3ZnAg3 pentagonal bipyramids.