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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErCuS2 by Materials Project

ErCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ErS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. 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 Er3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Er3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SEr3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCuS2 by Materials Project

ErCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six equivalent ErS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Cu–S bond distances ranging from 2.28–2.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Er3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Er3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SEr3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(CuS)3 by Materials Project

ErCu3S3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Er–S bond lengths are 2.72 Å. In the second Er3+ site, Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Er–S bond lengths are 2.72 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded in a 6-coordinate geometry to two Er3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗