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5 records
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)3 by Materials Project

Yb(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Yb–S bond lengths are 2.76 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu5S4 by Materials Project

YbCu5S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with twelve CuS4 tetrahedra, edges with two equivalent YbS6 octahedra, edges with four equivalent CuS6 octahedra, and edges with six CuS4 tetrahedra. There are four shorter (2.72 Å) and two longer (2.74 Å) Yb–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve CuS4 tetrahedra, edges with two equivalent CuS6 octahedra, edges with four equivalent YbS6 octahedra, and edges with six CuS4 tetrahedra. There are four shorter (2.67 Å) and two longer (2.68 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one YbS6 octahedra, corners with five equivalent CuS6 octahedra, corners with six CuS4 tetrahedra, an edgeedge with one CuS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–56°. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with five equivalent YbS6 octahedra, corners with six CuS4 tetrahedra, an edgeedge with one YbS6 octahedra, edges with two equivalent CuS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Cu–S bond distances ranging from 2.29–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb3+ and five Cu1+ atoms to form a mixture of distorted edge and corner-sharing SYb2Cu5 pentagonal bipyramids. In the second S2- site, S2- is bonded to one Yb3+ and six Cu1+ atoms to form distorted SYbCu6 pentagonal bipyramids that share corners with three equivalent SYbCu6 pentagonal bipyramids and edges with twelve SYb2Cu5 pentagonal bipyramids.

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↗