Materials Data on K2Ce(CuS2)2 by Materials Project
K2Ce(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 3.21–3.39 Å. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent CeS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Ce–S bond lengths. Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CeS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent CeS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Ce3+, and three equivalent Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Ce3+, and one Cu+1.50+ atom.
- 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:
- 1686008
- Report Number(s):
- mp-1206020
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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