Materials Data on HoCu4Ni by Materials Project

Abstract

HoNiCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Cu atoms. All Ho–Ni bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.20 Å) Ho–Cu bond lengths. Ni is bonded to three equivalent Ho and nine Cu atoms to form distorted NiHo3Cu9 cuboctahedra that share corners with twenty-one CuHo3Cu6Ni3 cuboctahedra, edges with six equivalent NiHo3Cu9 cuboctahedra, faces with two equivalent NiHo3Cu9 cuboctahedra, and faces with twenty-one CuHo3Cu6Ni3 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, three equivalent Ni, and six equivalent Cu atoms to form distorted CuHo3Cu6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Cu9 cuboctahedra, corners with twelve equivalent CuHo4Cu6Ni2 cuboctahedra, edges with six equivalent CuHo3Cu6Ni3 cuboctahedra, faces with three equivalent NiHo3Cu9 cuboctahedra, and faces with twenty CuHo3Cu6Ni3 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded to four equivalent Ho, two equivalent Ni, and six Cu atoms to form CuHo4Cu6Ni2 cuboctahedra that share corners with four equivalent NiHo3Cu9 cuboctahedra, corners with twenty CuHo3Cu6Ni3 cuboctahedra, edges with ten equivalent CuHo4Cu6Ni2 cuboctahedra, faces with six equivalent NiHo3Cu9 cuboctahedra, and faces with sixteen CuHo3Cu6Ni3 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Cu bond lengths.