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Study of the Chemical Bond in Li2 – yFe1 – xMnxSiO4 (x = 0.0, 0.5, 1.0; y = 0.0, 2.0) by the Method of Computer Simulation

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Abstract

The electron structure of Li2MnSiO4 and Li2FeSiO4 in a layered orthorhombic crystal structure of Pmn21 is studied by the electron density functional method. Using the analysis of the density of crystal orbital Hamilton populations (COHPs), the features of chemical bond formation in these substances are studied. Anisotropy of the chemical bond of Mn with oxygen atoms is observed for Li2MnSiO4 with the complete extraction of lithium atoms from the structure. The formation of anisotropy of the chemical bond can indicate that Mn is trying to change the coordination and the beginning of the restructuring of the compound structure and its reduced stability.

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Authors and Affiliations

  1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, St. Petersburg, 199155, Russia

    M. Yu. Arsent’ev, P. A. Tikhonov & M. V. Kalinina

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  1. M. Yu. Arsent’ev
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  2. P. A. Tikhonov
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  3. M. V. Kalinina
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Correspondence to P. A. Tikhonov.

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Original Russian Text © M.Yu. Arsent’ev, P.A. Tikhonov, M.V. Kalinina, 2018, published in Fizika i Khimiya Stekla.

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Arsent’ev, M.Y., Tikhonov, P.A. & Kalinina, M.V. Study of the Chemical Bond in Li2 – yFe1 – xMnxSiO4 (x = 0.0, 0.5, 1.0; y = 0.0, 2.0) by the Method of Computer Simulation. Glass Phys Chem 44, 455–463 (2018). https://doi.org/10.1134/S1087659618050024

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  • DOI: https://doi.org/10.1134/S1087659618050024

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