کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1591928 | 1515608 | 2014 | 4 صفحه PDF | دانلود رایگان |
• The temperature-induced solid–solid transformation of Rb2[PH] and Cs2[PH] is identified as the orientation disordering of PH2− ions above 80 K.
• Characterization is performed from neutron diffraction, IR-spectroscopy and ab-initio molecular dynamics simulations.
• A conclusive picture of the molecular mechanism is elaborated.
The temperature-induced solid–solid transformation of Rb2[PH] and Cs2[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.
Journal: Solid State Communications - Volume 188, June 2014, Pages 32–35