Theoretical and experimental exploration of the energy landscape of the quasi-binary cesium chloride/lithium chloride system

Chemistry : a European Journal
Ilya V PentinM Jansen

Abstract

As a case study, the energy landscape of the cesium chloride/lithium chloride system was investigated by combining theoretical and experimental methods. Global optimization for many compositions of this quasi-binary system gave candidates for possible modifications that constitute promising targets for subsequent syntheses based on solid-state reactions. Owing to the synergetic and complementary nature of the computational and experimental approaches, a substantially better efficiency of exploration was achieved. Several new phases were found in this system, for the compositions CsLiCl(2) and CsLi(2)Cl(3), and their thermodynamic ranking with respect to the already-known phases was clarified. In particular, the new CsLiCl(2) modification was shown to be the low-temperature phase, whilst the already-known modification for this composition corresponded to a high-temperature phase. Based on these results, an improved cesium chloride/lithium chloride phase diagram was derived, and this approach points the way to more rational and more efficient solid-state synthesis.

References

Oct 19, 2002·Angewandte Chemie·Martin Jansen
Jul 21, 2004·The Journal of Chemical Physics·J C SchönM Jansen
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·J C SchönM Jansen
Aug 16, 2006·Physical Review Letters·Chris J Pickard, R J Needs
May 13, 1983·Science·S KirkpatrickM P Vecchi
Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Feb 21, 2008·Chemistry, an Asian Journal·Željko P ČančarevićMartin Jansen
May 17, 2002·Angewandte Chemie·Dieter Fischer, Martin Jansen
Mar 23, 2011·Acta Crystallographica. Section B, Structural Science·David Santamaria-PerezMartin Jansen
Aug 10, 2011·The Journal of Chemical Physics·D Santamaría-PérezM Jansen

❮ Previous
Next ❯

Citations

Feb 14, 2015·Physical Chemistry Chemical Physics : PCCP·Xiyue ChengXing-Qiu Chen
Sep 11, 2019·European Journal of Inorganic Chemistry·Teresa S OrtnerBoniface P T Fokwa
Jul 20, 2012·Acta Crystallographica. Section B, Structural Science·Angel Vegas
Dec 9, 2021·Inorganic Chemistry·Deniz F BekişGünther Thiele

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.