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- W2148492839 abstract "The structural behaviour of both low-temperature β- and high-temperature α-Ba(OD) 2 , barium dihydroxide- d , was investigated at temperatures between 10 and 552 K by neutron powder diffraction. While the β phase ( P 2 1 / n ) remains stable to the lowest temperature investigated, the quenchable α phase ( Pnma ) shows a reversible orthorhombic-to-monoclinic phase transition between 100 and 150 K. The structure of the new α m phase ( P 2 1 / n ) is quite similar to that of the α phase. This behaviour is unusual as a metastable phase transforms to another metastable phase. The Pnma ↔ P 2 1 / n low-temperature phase transition is driven by an order–disorder mechanism, mainly caused by one of the D atoms, which is disordered on positions off the mirror plane, mimicking a special position on the mirror plane in the orthorhombic phase. Refinements of the α phase above the phase transition indicate this disorder across the mirror plane through a conspicuously high isotropic displacement parameter if compared to the other D atoms. At low temperature the energy of the vibration is lowered and the D atom is frozen at a general position in a correlated way, thus violating the mirror plane and reducing the space-group symmetry." @default.
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- W2148492839 date "2001-11-29" @default.
- W2148492839 modified "2023-09-23" @default.
- W2148492839 title "Temperature-dependent neutron powder diffraction study of the Ba(OD)<sub>2</sub> polymorphs: a new low-temperature phase" @default.
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- W2148492839 doi "https://doi.org/10.1107/s0108768101013647" @default.
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