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Higher OH concentration is identified in tetragonal barium titanate(BaTiO$_3$) nanorods synthesized by a hydrothermal method with 10 vol% ethyleneglycol solvent [Inada, M. $et$ $al$. $Ceram.$ $Int.$ $2015$, $41$, 5581-5587].This is apparently inconsistent with the known fact that higher OHconcentration in the conventional hydrothermal synthesis makes pseudo-cubicBaTiO$_3$ nanocrystals more stable than the tetragonal one. To understand whereand how the introduced OH anions are located and behave in the nanocrystals, weapplied $ab$ $initio$ analysis to several possible microscopic geometries of OHlocations, confirming the relative stability of the tetragonal distortion overthe pseudo-cubic one due to the preference of trans-type configurations of OHanions. We also performed FTIR and XRD analysis, all being in consistent withthe microscopic picture established by the $ab$ $initio$ geometricaloptimizations.

Stabilization mechanism of tetragonal structure in hydrothermal synthesized BaTiO$_3$ nanocrystal