On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study

Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system. © 2018 Elsevier Masson SAS

Keywords:

antisite defect / DFT method / Li2FeSiO4 / Rietveld method

Source:
Solid State Sciences, 2019, 87, 81-86

Funding / projects:

Note:

Peer-reviewed version of the article (Accepted Manuscript or postprint) available at: https://vinar.vin.bg.ac.rs/handle/123456789/8021

DOI: 10.1016/j.solidstatesciences.2018.11.008

ISSN: 1293-2558

WoS: 000455998500011

Scopus: 2-s2.0-85059306541

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TY  - JOUR
AU  - Milović, Miloš
AU  - Vasić Anićijević, Dragana D.
AU  - Jugović, Dragana
AU  - Anićijević, Vladan J.
AU  - Veselinović, Ljiljana M.
AU  - Mitrić, Miodrag
AU  - Uskoković, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8017
AB  - Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system. © 2018 Elsevier Masson SAS
T2  - Solid State Sciences
T1  - On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study
VL  - 87
SP  - 81
EP  - 86
DO  - 10.1016/j.solidstatesciences.2018.11.008
ER  -

@article{
author = "Milović, Miloš and Vasić Anićijević, Dragana D. and Jugović, Dragana and Anićijević, Vladan J. and Veselinović, Ljiljana M. and Mitrić, Miodrag and Uskoković, Dragan",
year = "2019",
abstract = "Li2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system. © 2018 Elsevier Masson SAS",
journal = "Solid State Sciences",
title = "On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study",
volume = "87",
pages = "81-86",
doi = "10.1016/j.solidstatesciences.2018.11.008"
}

Milović, M., Vasić Anićijević, D. D., Jugović, D., Anićijević, V. J., Veselinović, L. M., Mitrić, M.,& Uskoković, D.. (2019). On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study. in Solid State Sciences, 87, 81-86.
https://doi.org/10.1016/j.solidstatesciences.2018.11.008

Milović M, Vasić Anićijević DD, Jugović D, Anićijević VJ, Veselinović LM, Mitrić M, Uskoković D. On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study. in Solid State Sciences. 2019;87:81-86.
doi:10.1016/j.solidstatesciences.2018.11.008 .

Milović, Miloš, Vasić Anićijević, Dragana D., Jugović, Dragana, Anićijević, Vladan J., Veselinović, Ljiljana M., Mitrić, Miodrag, Uskoković, Dragan, "On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study" in Solid State Sciences, 87 (2019):81-86,
https://doi.org/10.1016/j.solidstatesciences.2018.11.008 . .