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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuCuS2 by Materials Project

LuCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–S bond distances ranging from 2.61–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent LuS6 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 2.30–2.42 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 Lu3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SLu3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuS2 by Materials Project

LuCuS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.75 Å) Lu–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are one shorter (2.29 Å) and three longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent SLu3Cu3 octahedra, corners with six equivalent SLu3Cu trigonal pyramids, and edges with three equivalent SLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with six equivalent SLu3Cu trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(CuS)3 by Materials Project

Lu(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Lu(CuS)3 sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.64 Å) and three longer (2.77 Å) Lu–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.33 Å) and one longer (2.46 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.21 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.22 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and four equivalent Cu1+ atoms to form distorted SLu3Cu4 pentagonal bipyramids that share corners with three equivalent SLu3Cu3 octahedra, edges with three equivalent SLu3Cu3 octahedra, and edges with nine equivalent SLu3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with three equivalent SLu3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SLu3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuS2 by Materials Project

LuCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, edges with four equivalent LuS6 octahedra, and edges with three equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with six equivalent LuS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three equivalent LuS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–67°. There are a spread of Cu–S bond distances ranging from 2.28–2.79 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 Lu3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SLu3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(CuS)3 by Materials Project

Lu(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Lu–S bond lengths are 2.69 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded to two equivalent Lu3+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SLu2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.

36 MATERIALS SCIENCE↗