Ternary hypervalent silicon hydrides via lithium at high pressure

Liang, Tianxiao and Zhang, Zihan and Feng, Xiaolei and Jia, Haojun and Pickard, Chris J. and Redfern, Simon A. T. and Duan, Defang (2020) Ternary hypervalent silicon hydrides via lithium at high pressure. Physical Review Materials, 4 (11). ISSN 2475-9953 DOI https://doi.org/10.1103/PhysRevMaterials.4.113607

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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.

Item Type: Article
Uncontrolled Keywords: 2020AREP; IA77
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
08 - Green Open Access
Journal or Publication Title: Physical Review Materials
Volume: 4
Identification Number: https://doi.org/10.1103/PhysRevMaterials.4.113607
Depositing User: Sarah Humbert
Date Deposited: 04 Feb 2021 01:14
Last Modified: 04 Feb 2021 01:14
URI: http://eprints.esc.cam.ac.uk/id/eprint/5999

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