Rb 2 Ln[Si 2 O 6 ]F (Ln = Y, Eu-Lu): Flux Synthesis, Structure Determination, and DFT-Calculated Formation Enthalpies of a Series of Mixed-Anion Rare Earth Cyclosilicates.
Hunter B TisdaleAmir M MofradGregory MorrisonTheodore M BesmannHans-Conrad Zur LoyePublished in: Inorganic chemistry (2023)
A new series of mixed-anion alkali rare earth silicate fluorides with composition Rb 2 Ln[Si 2 O 6 ]F (Ln = Y, Eu-Lu) has been synthesized via an alkali chloride/fluoride eutectic flux synthetic route. All synthesized compositions crystallize in the tetragonal space group P 4 2 / mnm with a 3D framework consisting of LnO 4 F 2 octahedra, tetrasilicate rings, and 1D channels containing alkali metals. A combination of powder X-ray diffraction, single-crystal X-ray diffraction, and luminescence emission spectroscopy was performed to characterize the reaction products. In addition, density functional theory (DFT) calculations were utilized to calculate the 0 K formation enthalpies of the synthesized phases and of hypothetical trivalent actinide analogues to probe the likelihood of the successful synthesis of such trivalent transuranic containing phases, specifically Am and Cm, in the future.
Keyphrases
- health risk assessment
- density functional theory
- drinking water
- molecular dynamics
- high resolution
- ionic liquid
- electron microscopy
- quantum dots
- room temperature
- dual energy
- health risk
- molecular docking
- solid state
- crystal structure
- single molecule
- current status
- risk assessment
- mass spectrometry
- magnetic resonance imaging
- climate change
- energy transfer
- human health