Abstract
Mg3TeO6 can be synthesized at ambient pressure conditions and temperatures of 920–1070 K in a centrosymmetric, rhombohedral structure‐type (R3). By means of high‐pressure/high‐temperature synthesis at 12.5 GPa and 1570 K a new, colorless, non‐centrosymmetric high‐pressure (HP) phase of Mg3TeO6 is formed, crystallizing in the Ni3TeO6‐type structure with the following unit cell parameters and refinement results: R3, a = 513.82(7) pm, c = 1380.7(2) pm, V = 31.57(1) nm3, R1 = 0.0283, wR2 = 0.0732, and GooF = 1.096. High‐temperature PXRD measurements on HP‐Mg3TeO6 revealed exceptionally high temperature stability for a metastable high‐pressure compound of up to 1220 K. Additionally, vibrational spectra (IR/Raman) were recorded and compared to theoretical calculations obtained by Density Functional Theory. Due to the acentric crystal structure, SHG measurements on a powdery sample exhibited an SHG efficiency of 0.83 times KH2PO4 (KDP) and a wide transparency range up to an absorption edge of 260 nm was determined by UV/Vis measurements. Overall, HP‐Mg3TeO6 is therefore interesting for UV‐laser applications.
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