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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1188733
- Report Number(s):
- mp-12365
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on K2Th(CuS2)2 by Materials Project
Materials Data on Ba2ThCu2S5 by Materials Project