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Structural, DFT, vibrational spectroscopic, thermal, electrical and magnetic characterizations of hydrothermally grown CoCO3 microcrystals

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Abstract

The minerals such as the CoCO3 can be utilized for the fabrication of lithium-grafted batteries and for a variety of food applications. In this study, we have successfully synthesized Cobalt carbonate crystals (CoCO3) using hydrothermal synthesis method. The synthesized micro-crystals consist of hexagonal structure symmetry. The XRD shows the single-phase hexagonal (R-3c) crystal with lattice constants a = 4.661 Å, b = 4.661 Å, and c = 14.96 Å. EDAX spectroscopy analysis confirms the presence of all the elements of sample. FE-SEM analysis suggests nearly rod-shaped crystals with ~ 29 µm average crystalline size. The Fourier Transform Infrared spectrum suggested existence of O–H, C–O etc. bonding. The TGA is carried out to study the thermal stability. The dielectric relaxation is well studied over large angular frequency range. Complex impedance spectrum of the synthesized microcrystals consists of single semi-circular arc due to the presence of grain only. The magnetic study has suggested paramagnetic nature of the sample. The theoretical study such as the density function theory has been carried out using the Quantum ESPRESSO. A reasonably good agreement is observed between experimentally obtained data and DFT data for optimized structures.

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Acknowledgements

The authors are thankful to the University Grant Commission, New Delhi to provide the funding under Special Assisted program and Department of Science and Technology, Government of India for providing the funding under the FIST program to the Department of Physics, Saurashtra University, Rajkot. One of the authors (Mahatta Oza) is highly thankful to Prof. P.K. Jha and Mr. Som Narayan of Physics Department, M.S. University of Baroda, for his invaluable support. One of the authors (JHJ) is highly thankful to Mr. S.G. Khandelwal, Deputy Director, Forensic Science Laboratory, Ahmadabad for allowing him to carry out such research activity.

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Authors and Affiliations

  1. Crystal Growth Laboratory, Department of Physics, Saurashtra University, Rajkot, Gujarat, 360005, India

    M. H. Oza & M. J. Joshi

  2. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, 390002, India

    D. K. Kanchan

  3. Physics & Ballistic Division, Forensic Science Laboratory, Ahmadabad, 380 016, India

    J. H. Joshi

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  1. M. H. Oza
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Oza, M.H., Kanchan, D.K., Joshi, J.H. et al. Structural, DFT, vibrational spectroscopic, thermal, electrical and magnetic characterizations of hydrothermally grown CoCO3 microcrystals. J Mater Sci: Mater Electron 31, 10177–10185 (2020). https://doi.org/10.1007/s10854-020-03563-9

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