jp9b11399_si_001.pdf (510.15 kB)
Effect of Extra-Framework Cations on Negative Linear Compressibility and High-Pressure Phase Transitions: A Study of KCd[Ag(CN)2]3
journal contribution
posted on 2020-03-17, 14:34 authored by Andrew B. Cairns, Jadna Catafesta, Patrick Hermet, Jérôme Rouquette, Claire Levelut, David Maurin, Arie van der Lee, Vladimir Dmitriev, Jean-Louis Bantignies, Andrew L. Goodwin, Julien HainesThe
negative thermal expansion material potassium cadmium dicyanoargentate,
KCd[Ag(CN)2]3, is studied at high pressure using
a combination of X-ray single-crystal diffraction, X-ray powder diffraction,
infrared and Raman spectroscopy, and density functional theory calculations.
In common with the isostructural manganese analogue, KMn[Ag(CN)2]3, this material is shown to exhibit very strong
negative linear compressibility (NLC) in the crystallographic c direction due to structure hinging. We find increased
structural flexibility results in enhanced NLC and NTE properties,
but this also leads to two pressure-induced phase transitionsto
very large unit cells involving octahedral tilting and shearing of
the structurebelow 2 GPa. The presence of potassium
cations has an important effect on the mechanical and thermodynamic
properties of this family, while the chemical versatility demonstrated
here is of considerable interest to tune unusual mechanical properties
for application.
History
Usage metrics
Categories
Keywords
NLCexpansion material potassium cadmium dicyanoargentatec directionunit cellsisostructural manganese analoguetheory calculationsX-ray single-crystal diffractionKCdRaman spectroscopyX-ray powder diffractionExtra-Framework Cationsflexibility resultsstructure hingingNTE propertiespotassium cationschemical versatilityNegative Linear CompressibilityHigh-Pressure Phase Transitions
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC