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Issue 19, 2012
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Structural phase transitions induced by pressure in ammonium borohydride

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Abstract

A combined experimental and theoretical study of hydrogen-rich ammonium borohydride (NH4BH4) subjected to pressures up to 10 GPa indicates two phase transitions, detected by synchrotron radiation powder X-ray diffraction, Raman spectroscopy and Car–Parrinello molecular dynamics calculations, at 1.5 and 3.4 GPa. The ambient pressure, face-centred cubic phase of NH4BH4 transforms into a highly disordered intermediate structure which then evolves upon increasing pressure into an orthorhombic, distorted CsCl structure. The structure of the latter phase was solved using ab initio computational techniques and from a Rietveld full pattern refinement of the powder X-ray diffraction data.

Graphical abstract: Structural phase transitions induced by pressure in ammonium borohydride

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Publication details

The article was received on 16 Jan 2012, accepted on 19 Mar 2012 and first published on 29 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP40160F
Citation: Phys. Chem. Chem. Phys., 2012,14, 7005-7011
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    Structural phase transitions induced by pressure in ammonium borohydride

    R. Flacau, Y. Yao, D. D. Klug, S. Desgreniers and C. I. Ratcliffe, Phys. Chem. Chem. Phys., 2012, 14, 7005
    DOI: 10.1039/C2CP40160F

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