Ternary hypervalent silicon hydrides via lithium at high pressure

Ternary hypervalent silicon hydrides via lithium at high pressure

Hydrogen is rarely observed as a ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilize hypervalent hydrogen-rich materials. Focusing on ternary silicon hydrides via lithium doping, we find anions composed of hypervalent silicon with H ligands formed under hig...

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Bibliographic Details
Main Authors: Liang, Tianxiao, Zhang, Zihan, Feng, Xiaolei, Jia, Haojun, Pickard, Chris J., Redfern, Simon Anthony Turner, Duan, Defang
Other Authors: Asian School of the Environment
Format: Article
Language:English
Published: 2021
Subjects:
Science::Physics
Charge
Density of States
Online Access:https://hdl.handle.net/10356/146521
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Institution: Nanyang Technological University
Language: English
Description
Summary:Hydrogen is rarely observed as a ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilize hypervalent hydrogen-rich materials. Focusing 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 different hypervalent anions: layered SiH5− and tricapped triangular prismatic SiH62−. These differ from octahedral SiH62− described in earlier studies. In addition, there are further hydrogen-rich structures, Li3SiH10 and Li2SiH6+δ, which may be stabilized at high pressure. Our work provides pointers to future investigations on hydrogen-rich materials.

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