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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KThCuS3 by Materials Project

KThCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.78 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent ThS6 octahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.79 Å) and two longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ThS6 octahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th(CuS2)2 by Materials Project

K2Th(CuS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.43 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Th4+, and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗