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Pressure-induced structural transformations of the Zintl phase sodium silicide |
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| Authors: | Raúl Quesada Cabrera Ashkan Salamat Oleg I Barkalov Olivier Leynaud Peter Hutchins Dominik Daisenberger Denis Machon Andrea Sella Dewi W Lewis Paul F McMillan |
| Institution: | aDepartment of Chemistry and Materials Chemistry Centre, Christopher Ingold Laboratories, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom;bDepartment of Crystallography, Birkbeck College, Malet Street, London WC1E 7HX, United Kingdom;cUniversité de Lyon, F-69000, France—Univ. Lyon 1, Laboratoire PMCN, CNRS, UMR 5586, F-69622 Villeurbanne Cedex, France |
| Abstract: | The high-pressure behaviour of NaSi has been studied using Raman spectroscopy and angle-dispersive synchrotron X-ray diffraction to observe the onset of structural phase transformations and potential oligomerisation into anionic Si nanoclusters with extended dimensionality. Our studies reveal a first structural transformation occurring at 8–10 GPa, followed by irreversible amorphisation above 15 GPa, suggesting the formation of Si–Si bonds with oxidation of the Si− species and reduction of Na+ to metallic sodium. We have combined our experimental studies with DFT calculations to assist in the analysis of the structural behaviour of NaSi at high pressure. |
| Keywords: | Sodium silicide Zintl phase High-pressure transition Synchrotron X-ray diffraction Pressure-induced amorphisation Raman spectroscopy Density functional calculation |
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