期刊
PHYSICAL REVIEW MATERIALS
卷 4, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.4.113607
关键词
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资金
- National Natural Science Foundation of China [11674122, 11704143]
- China Scholarship Council
- Engineering and Physical Sciences Research Council [EP/P022596/1]
- Royal Society Wolfson Research Merit award
- EPSRC [EP/P022596/1] Funding Source: UKRI
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+delta, which may be stabilized at high pressure. Our work provides pointers to future investigations on hydrogen-rich materials.
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