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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoCu5 by Materials Project

HoCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Ho–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four equivalent Ho and eight Cu atoms to form a mixture of edge, corner, and face-sharing CuHo4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCu5 by Materials Project

HoCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.91 Å) and four longer (3.04 Å) Ho–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho and nine Cu atoms to form distorted CuHo3Cu9 cuboctahedra that share corners with eighteen equivalent CuHo3Cu9 cuboctahedra, corners with three equivalent CuHo4Cu12 tetrahedra, edges with six equivalent CuHo3Cu9 cuboctahedra, faces with eighteen equivalent CuHo3Cu9 cuboctahedra, and faces with seven equivalent CuHo4Cu12 tetrahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.90 Å. In the second Cu site, Cu is bonded to four equivalent Ho and twelve equivalent Cu atoms to form distorted CuHo4Cu12 tetrahedra that share corners with twelve equivalent CuHo3Cu9 cuboctahedra, faces with twenty-eight equivalent CuHo3Cu9 cuboctahedra, and faces with twelve equivalent CuHo4Cu12 tetrahedra.

36 MATERIALS SCIENCE↗