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The structure of titanium phosphate glasses (TiO2)x(P2O5)1-x with 0.70 ≤ x ≤ 0.75 was investigated by combining neutron and high-energy x-ray diffraction with solid-state 31P nuclear magnetic resonance (NMR), Raman and electron paramagnetic resonance spectroscopy. The results were interpreted with the aid of an analytical model that delivers the composition dependence of the structural motifs. The structure of these materials was also simulated using ab initio molecular dynamics. 31P static NMR spectra show that orthophosphate groups predominate and the diffraction results find a Ti-O coordination number of 5.32(7) at x = 0.715 that increases to 5.49(7) at x = 0.750. The findings show the prevalence of five- and six-coordinated titanium atoms and the coexistence of two-coordinated O(II) and three-coordinated O(III) oxygen atoms. The Ti-centred polyhedra contribute towards a network in which the orthophosphate groups form P-O(II)-Ti and PO(III)-2Ti connections, with signatures that are evident in the 31P magic angle spinning NMR spectra. The results suggest that structural variability is a key factor in promoting the vitrification of this atypical glass-forming system. The findings will provide a benchmark for investigating the structure of other glass-forming materials based on networks of higher-coordinated polyhedral units.

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• Creative Commons BY Attribution 4.0 International
  

キーワード: PNCS17, titanium phosphate glass, neutron diffraction, high-energy X-ray diffraction, nuclear magnetic resonance

会議: The 17th International Conference on the Physics of Non-Crystalline Solids (PNCS17) ()

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原稿種別: 論文以外のデータ

MDR DOI: https://doi.org/10.48505/nims.5779

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更新時刻: 2025-09-25 16:30:37 +0900

MDRでの公開時刻: 2025-09-25 16:20:16 +0900