On the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study
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2019
Authors
Milović, Miloš
Vasić Anićijević, Dragana D.

Jugović, Dragana

Anićijević, Vladan J.

Veselinović, Ljiljana

Mitrić, Miodrag

Uskoković, Dragan

Article (Published version)

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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 methodSource:
Solid State Sciences, 2019, 87, 81-86Publisher:
- Elsevier
Funding / projects:
- Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them (RS-45004)
- Magnetic and radionuclide labeled nanostructured materials for medical applications (RS-45015)
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
URI
http://www.sciencedirect.com/science/article/pii/S1293255818308331https://dais.sanu.ac.rs/123456789/4552
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - 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 .