Materials Data on YbZnCuAs2 by Materials Project

Abstract

YbCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.97 Å) and three longer (2.98 Å) Yb–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.47 Å) and one longer (2.62 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.50 Å) and one longer (2.53 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Cu1+, and three equivalent Zn2+ atoms. In the second As3- site, As3- is bonded to three equivalent Yb3+, three equivalent Cu1+, and one Zn2+ atom to form distorted edge-sharing AsYb3ZnCu3 pentagonal bipyramids.