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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoCuS2 by Materials Project

HoCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ho–S bond distances ranging from 2.65–2.80 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SHo3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCuS2 by Materials Project

HoCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ho–S bond distances ranging from 2.65–2.80 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Cu–S bond distances ranging from 2.29–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SHo3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CuS)2 by Materials Project

Ho(CuS)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded to six equivalent S atoms to form distorted HoS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Ho–S bond lengths are 2.82 Å. Cu is bonded to four equivalent S atoms to form distorted CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are three shorter (2.33 Å) and one longer (2.49 Å) Cu–S bond lengths. S is bonded in a 7-coordinate geometry to three equivalent Ho and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗