The Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6
The Journal of Physical Chemistry Letters
MetadataShow full item record
Bristowe, P., Deng, Z., Brivio, F., Wu, Y., Sun S,, Cheetham, A., & Wei, F. (2017). The Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6. The Journal of Physical Chemistry Letters https://doi.org/10.1021/acs.jpclett.7b02322
Two hybrid rare-earth double perovskites, (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6, have been synthesized by a solution evaporation method and their structures determined by variable temperature single crystal X-ray diffraction. The diffraction results show that at room temperature both perovskites adopt a rhombohedral structure with R 3m symmetry, as found previously for (MA)2KBiCl6, and lattice parameters of a = 7.7704(5) Å and c = 20.945(2) Å for (MA)2KGdCl6 and a = 7.6212(12) Å and c = 20.742(4) Å for (MA)2KYCl6. Both phases exhibit a rhombohedral to cubic phase transition on heating to 435 K for (MA)2KYCl6 and 375 K for (MA)2KGdCl6. Density functional calculations on the rhombohedral phase indicate that both materials have large direct band gaps, are mechanically stable and, in the case of (MA)2KGdCl6, could exhibit magnetic ordering at low temperatures.
Is supplemented by: https://doi.org/10.17863/CAM.13320
Z.D. thanks the Cambridge Overseas Trust and the China Scholarship Council for financial support. F.W. is a holder of an A*STAR international fellowship granted by the Agency for Science, Technology and Research, Singapore. S.S. and A.K.C. are grateful to the Ras Al Khaimah Center for Advanced Materials for funding support. The calculations were performed at the Cambridge HPCS and the U.K. National Supercomputing Service, ARCHER. Access to the latter was obtained via the UKCP consortium and funded by EPSRC under Grant No. EP/P022596/1 (Link to open access computational data DOI:10.17863/CAM.13320).
Embargo Lift Date
External DOI: https://doi.org/10.1021/acs.jpclett.7b02322
This record's URL: https://www.repository.cam.ac.uk/handle/1810/275126
Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/
Recommended or similar items
The following licence files are associated with this item: