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Title: Ternary hypervalent silicon hydrides via lithium at high pressure
Authors: Liang, Tianxiao
Zhang, Zihan
Feng, Xiaolei
Jia, Haojun
Pickard, Chris J.
Redfern, Simon Anthony Turner
Duan, Defang
Keywords: Science::Physics
Issue Date: 2020
Source: Liang, T., Zhang, Z., Feng, X., Jia, H., Pickard, C. J., Redfern, S. A. T., & Duan, D. (2020). Ternary hypervalent silicon hydrides via lithium at high pressure. Physical Review Materials, 4(11), 113607-. doi:10.1103/physrevmaterials.4.113607
Journal: Physical Review Materials
Abstract: 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.
ISSN: 2475-9953
DOI: 10.1103/PhysRevMaterials.4.113607
Rights: © 2020 American Physical Society (APS). All rights reserved. This paper was published in Physical Review Materials and is made available with permission of American Physical Society (APS).
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:ASE Journal Articles

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