Comparative study of the short-range structure of α-V2O5, α-TeO2 and xV2O5-(100 - x)TeO2 glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations

Kaur N, Khanna A, Kaur P, Singh MN, Sinha AK, Neder R (2023)

Publication Type: Journal article

Publication year: 2023

Journal

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials International Union of Crystallography

Book Volume: 79

Pages Range: 55-63

DOI: 10.1107/S2052520622011581

Abstract

Vanadium-tellurite glasses, tetragonal TeO2 and orthorhombic V2O5 crystalline samples were characterized for their atomic structure properties by synchrotron X-ray diffraction, pair distribution function analysis, reverse Monte Carlo simulations (RMC) and Rietveld analysis. The pair correlation function, G(r), of V2O5 shows the first peak at 1.61 Å. G(r) of TeO2 shows three peaks at 1.57, 2.13 and 2.88 Å due to Te-O linkages of three different lengths, whereas the Te-Te atomic pair correlation shows a peak at 3.85 Å. The average coordination number of V with O in crystalline V2O5 is 4.39 while that of Te with O in crystalline TeO2 is 3.71. G(r) of the vanadium tellurite glass shows the first peak at 1.90 Å due to overlapping Te-O and V-O atomic pair correlations. The RMC analysis on diffraction data of glasses found that the V-O coordination number is in the range 5.27-5.59 and the Te-O coordination number is 5.39-5.67. However, it is found that these coordination numbers cannot be clearly defined due to short-range disorder.

Authors with CRIS profile

Reinhard Neder Professur für Allgemeine Mineralogie/Kristallographie

Involved external institutions

Guru Nanak Dev University (GNDU) / ਗੁਰੂ ਨਾਨਕ ਦੇਵ ਯੂਨੀਵਰਸਿਟੀ IN India (IN) University of Petroleum and Energy Studies (UPES) / पेट्रोलियम और ऊर्जा शिक्षा विश्वविद्यालय IN India (IN) Raja Ramanna Centre for Advanced Technology (RRCAT) IN India (IN)

How to cite

APA:

Kaur, N., Khanna, A., Kaur, P., Singh, M.N., Sinha, A.K., & Neder, R. (2023). Comparative study of the short-range structure of α-V2O5, α-TeO2 and xV2O5-(100 - x)TeO2 glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 79, 55-63. https://doi.org/10.1107/S2052520622011581

MLA:

Kaur, Navjot, et al. "Comparative study of the short-range structure of α-V2O5, α-TeO2 and xV2O5-(100 - x)TeO2 glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations." Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 79 (2023): 55-63.

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