Abstract
Single crystals of Nb2PdxSe5 have been grown covering a broad range of palladium stoichiometries from x = 0.68-0.95 (Pd2 occupancies of 0.36 and 0.90, respectively). Miscibility gaps in the Pd stoichiometry range are related to superstructures resulting from staged filling and ordering of the partially filled Pd atom site (Pd2, Wyckoff site 2a). For Pd2 near 1/2 occupancy, a superstructure based on an incommensurate occupation wave with modulation along the monoclinic b axis is identified. A superconducting dome is found for Pd2 occupancies above 0.58 with a maximum Tc for Pd2 occupancy of ∼2/3. DFT calculations for the fully and 1/2-occupied Pd2 site show that Nb2PdxSe5 can be considered an intercalation compound for Pd2 occupancy above the minimum required for structural stability.
| Original language | English |
|---|---|
| Pages (from-to) | 8361-8366 |
| Number of pages | 6 |
| Journal | Chemistry of Materials |
| Volume | 32 |
| Issue number | 19 |
| DOIs | |
| State | Published - Oct 13 2020 |
| Externally published | Yes |
Funding
J.N. and T.S. acknowledge the support from the National Science Foundation under grant NSF/DMR-1606952. Work at the University of Missouri was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, award number DE-SC0019114. K.W. acknowledges the support from the NHMFL through the Jack Crow Postdoctoral Fellowship. A.G. and T.E.A.-S. acknowledge the support from the Department of Energy, Heavy Elements Chemistry Program under award number DE-FG02-13ER16414. Y.L. was supported in part by the Center for Actinide Science and Technology, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under award number DE-SC0016568. Part of the work was carried out at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation under award nos. NSF/DMR-1644779 and DMR-1157490 and the State of Florida. Many thanks to Drs. David and Shirley Palmer, directors of CrystalMaker Software Ltd.; structural model images were generated using CrystalMaker, a crystal and molecular structure program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England ( www.crystalmaker.com ).