Variable Temperature Powder Neutron Diffraction study of Mg3Sb2 and Mg3Bi2;Defect Structure at Room Temperature and in Superionic Beta-Phase
Mg3Sb2 and Mg3Bi2 based Zintls have attracted great research interest recently as both high-performance thermoelectrics and as rechargeable magnesium-ion battery anodes. At low temperatures, their alpha-phases crystallise with the trigonal CaAl2Si2-type structure composed of Mg2+ cation layers intercalated between tightly bound [Mg2X2]2- (X=Sb,Bi) anionic layers. Deficiencies of the Mg2+ layers were often reported, potentially influencing on Mg2+ transport and sample properties. At ca. 900 and 730 °C, respectively, Mg3Sb2 and Mg3Bi2 are proposed to transform to a high-T beta-phase, with liquid-like Mg2+ within the interstices of a body-centered cubic (bcc) sub-lattice of X3- anions, which exhibit fast Mg2+ conductivity. To date, no complete structural models exist from the limited studies performed. Herein, Mg3Sb2 and Mg3Bi2 powders are synthesised in an Mg-rich environment through rapid and energy-efficient solid-state microwave approaches within minutes. We propose to conduct variable-T PND studies exploiting the superior intensity and resolution of D1B at ILL, investigating the evolution of structure, stoichiometry and defect chemistry through the alpha-beta transition.
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The recommended format for citing this dataset in a research publication is in the following format:
GREGORY Duncan; FAN Zhen and NASSIF Vivian. (2021). Variable Temperature Powder Neutron Diffraction study of Mg3Sb2 and Mg3Bi2;Defect Structure at Room Temperature and in Superionic Beta-Phase. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-21-1163
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