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A profound analysis of Rb2[PH] and Cs2[PH] and the role of [PH]2- ions during temperature-induced solid-solid phase transitions

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Schnering,  H. G. V.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hochrein,  O.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Somer, M., Schnering, H. G. V., Hochrein, O., & Zahn, D. (2014). A profound analysis of Rb2[PH] and Cs2[PH] and the role of [PH]2- ions during temperature-induced solid-solid phase transitions. Solid State Communications, 188, 32-35. doi:10.1016/j.ssc.2014.02.017.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0019-BA06-9
Abstract
The temperature-induced solid-solid transformation of Rb-2[PH] and Cs-2[PH] is characterized from both experiment and theory. Neutron diffraction, IR-spectroscopy and ab-initio molecular dynamics simulations reveal an asymmetric shift of the lattice constants at 80 K. The molecular mechanism of the structural transformation as identified from IR-spectroscopy and ab-initio molecular dynamics simulations is closely connected to the orientation of the [PH](2-) moieties which undergo a partial order-disorder phase transition. (C) 2014 Elsevier Ltd. All rights reserved.