Materials Data on Hf(CuP)2 by Materials Project

Abstract

Hf(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent P3- atoms to form HfP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent HfP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Hf–P bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent HfP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent HfP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.31 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Hf4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing PHf3Cu4 pentagonal bipyramids.