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.

Keywords:

antisite defect / DFT method / LiFeSiO / Rietveld method

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

Publisher:

Elsevier

Funding / projects:

Note:

Peer-reviewed manuscript: https://hdl.handle.net/21.15107/rcub_dais_4560
Supplementary information: https://hdl.handle.net/21.15107/rcub_dais_5971

Related info:

Version of
https://hdl.handle.net/21.15107/rcub_dais_4560
Referenced by
https://hdl.handle.net/21.15107/rcub_dais_5971

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
AU  - Mitrić, Miodrag
AU  - Uskoković, Dragan
PY  - 2019
UR  - http://www.sciencedirect.com/science/article/pii/S1293255818308331
UR  - https://dais.sanu.ac.rs/123456789/4552
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.
PB  - Elsevier
T2  - Solid State Sciences
T1  - On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study
SP  - 81
EP  - 86
VL  - 87
DO  - 10.1016/j.solidstatesciences.2018.11.008
UR  - https://hdl.handle.net/21.15107/rcub_dais_4552
ER  -

@article{
author = "Milović, Miloš and Vasić Anićijević, Dragana D. and Jugović, Dragana and Anićijević, Vladan J. and Veselinović, Ljiljana 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.",
publisher = "Elsevier",
journal = "Solid State Sciences",
title = "On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study",
pages = "81-86",
volume = "87",
doi = "10.1016/j.solidstatesciences.2018.11.008",
url = "https://hdl.handle.net/21.15107/rcub_dais_4552"
}

Milović, M., Vasić Anićijević, D. D., Jugović, D., Anićijević, V. J., Veselinović, L., 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
Elsevier., 87, 81-86.
https://doi.org/10.1016/j.solidstatesciences.2018.11.008
https://hdl.handle.net/21.15107/rcub_dais_4552

Milović M, Vasić Anićijević DD, Jugović D, Anićijević VJ, Veselinović L, 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
https://hdl.handle.net/21.15107/rcub_dais_4552 .

Milović, Miloš, Vasić Anićijević, Dragana D., Jugović, Dragana, Anićijević, Vladan J., Veselinović, Ljiljana, 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 .,
https://hdl.handle.net/21.15107/rcub_dais_4552 .