Structural investigation of novel Calcium-based polymer electrolyte
Novel electrolyte for calcium-polymer batteries has been designed and characterized by our team. Though, in order to fully understand them, modelling is compulsory as several key parameters are still black boxes (calcium coordination, calcium solvattion shell, calcium-counter ion interaction strength...). To do so, structural investigation is needed to fit the DFT calculation onto. FT-IR and Raman spectra have already been measured and computed as a first step, but crystalline structure of the samples would allow us to define what type of species are present in the media and polish our calculations allowing us to model in a better way the calcium polymer electrolytes and teaches us what are the key parameters to improve in order to have great ionic conductivity, mechanical strength etc. To the best of our knowledge, DFT calculation has only been performed on solvant-calcium salt, never on a calcium solid polymer electrolyte.
Please note that you will need to login with your ILL credentials to download the data.
Download DataThe recommended format for citing this dataset in a research publication is in the following format:
PICARD Tanguy; ALLOIN Fannie; IOJOIU Cristina; MANGANI Lea; SERGENT Nicolas; SUARD Emmanuelle and VILLEVIEILLE Claire. (2021). Structural investigation of novel Calcium-based polymer electrolyte. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.DIR-220
ILL has partnered with DataCite as the registration agency
for data persistent identifiers.