Materials Data on YZnCuP2 by Materials Project

Abstract

YCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six P3- atoms to form YP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.79 Å) and three longer (2.91 Å) Y–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are one shorter (2.42 Å) and three longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Y3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PY3Zn3Cu pentagonal bipyramids that share corners with three equivalent PY3ZnCu3 pentagonal bipyramids and edges with twelve PY3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Y3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PY3ZnCu3 pentagonal bipyramids.