5 years ago

Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6

Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6
Paul D. Bristowe, Anthony K. Cheetham, Fengxia Wei, Federico Brivio, Zeyu Deng, Shijing Sun, Yue Wu
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 Rm 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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b02322

DOI: 10.1021/acs.jpclett.7b02322

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