Materials Data on K2Th(CuS2)2 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268798· OSTI ID:1268798

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1268798
• Report Number(s): mp-555425
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-K-S-Th
K2Th(CuS2)2
crystal structure