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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbCuS2 by Materials Project

YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–S bond distances ranging from 2.70–2.91 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCuS2 by Materials Project

YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(CuS)2 by Materials Project

Yb(CuS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Yb–S bond lengths are 2.78 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.36 Å) and one longer (2.42 Å) Cu–S bond lengths. S2- is bonded to three equivalent Yb2+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SYb3Cu4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗