Materials Data on YbMnCuP2 by Materials Project

Abstract

YbMnCuP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with six equivalent MnP4 tetrahedra, corners with six equivalent CuP4 tetrahedra, edges with six equivalent YbP6 octahedra, edges with three equivalent MnP4 tetrahedra, and edges with three equivalent CuP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.92 Å) Yb–P bond lengths. Mn2+ is bonded to four P3- atoms to form MnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are one shorter (2.26 Å) and three longer (2.35 Å) Mn–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, three equivalent Mn2+, and one Cu1+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Mn2+, and three equivalent Cu1+ atoms.