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Title: Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6
Authors: Deng, Z
Wei, F
Brivio, F
Wu, Y 
Sun, S
Bristowe, P.D
Cheetham, A.K 
Keywords: Energy gap
Rare earths
Single crystals
X ray diffraction
Double perovskites
Mechanically stable
Rhombohedral phase
Rhombohedral structures
Single crystal x-ray diffraction
Solution evaporation
Synthesis and characterizations
Variable temperature
Issue Date: 2017
Publisher: American Chemical Society
Citation: Deng, Z, Wei, F, Brivio, F, Wu, Y, Sun, S, Bristowe, P.D, Cheetham, A.K (2017). Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6. Journal of Physical Chemistry Letters 8 (20) : 5015-5020. ScholarBank@NUS Repository.
Rights: Attribution 4.0 International
Abstract: 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 R3m 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. © 2017 American Chemical Society.
Source Title: Journal of Physical Chemistry Letters
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.7b02322
Rights: Attribution 4.0 International
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