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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.