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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YCuS2 by Materials Project

YCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Y–S bond distances ranging from 2.67–2.82 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 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 Y3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Y3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SY3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuS2)3 by Materials Project

Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuS)2 by Materials Project

Y(CuS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded to six equivalent S atoms to form distorted YS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Y–S bond lengths are 2.84 Å. Cu is bonded to four equivalent S atoms to form distorted CuS4 tetrahedra that share corners with six equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are three shorter (2.32 Å) and one longer (2.51 Å) Cu–S bond lengths. S is bonded in a 7-coordinate geometry to three equivalent Y and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗