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DOE OSTI2020

Materials Data on TbCuS2 by Materials Project

TbCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent TbS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent TbS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Tb–S bond distances ranging from 2.78–3.02 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent TbS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent TbS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb(CuS)2 by Materials Project

Tb(CuS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Cu and six equivalent S atoms to form distorted face-sharing TbCu6S6 cuboctahedra. All Tb–Cu bond lengths are 3.10 Å. All Tb–S bond lengths are 2.86 Å. Cu is bonded in a 4-coordinate geometry to three equivalent Tb and four equivalent S atoms. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. S is bonded in a 7-coordinate geometry to three equivalent Tb and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb(CuS)3 by Materials Project

TbCu3S3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent S2- atoms to form TbS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent TbS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Tb–S bond lengths are 2.75 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent TbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent TbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗