Ternary hypervalent silicon hydrides via lithium at high pressure
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Publication Date
2020-11-18Journal Title
Physical Review Materials
ISSN
2475-9953
Volume
4
Issue
11
Type
Article
This Version
AM
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Liang, T., Zhang, Z., Feng, X., Jia, H., Pickard, C., Redfern, S., & Duan, D. (2020). Ternary hypervalent silicon hydrides via lithium at high pressure. Physical Review Materials, 4 (11)https://doi.org/10.1103/PhysRevMaterials.4.113607
Abstract
Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions composed of hypervalent silicon with H ligands formed under high pressure. Our results reveal two new hypervalent anions: layered-SiH−5 and tricapped triangular prismatic SiH2−. These differ from octahedral SiH2− described in earlier studies. In addition, there are further hydrogen-rich structures, Li3SiH10 and Li2SiH6+δ, which may be stabilised at high pressure. Our work provides pointers to future investigations on hydrogen rich materials.
Sponsorship
Royal Society (WM150023)
EPSRC (EP/P022596/1)
Identifiers
External DOI: https://doi.org/10.1103/PhysRevMaterials.4.113607
This record's URL: https://www.repository.cam.ac.uk/handle/1810/312653
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