Structure of amorphous materials in the NASICON system Na 1+x Ti 2 Si x P 3−x O 12

Mendes Da Silva, Rita; Zeidler, Anita; Bradtmüller, Henrik; Eckert, Hellmut; Fischer, Henry E.; Benmore, Chris J.; Salmon, Philip S.

doi:10.1088/1361-648X/acc8af

Title: Structure of amorphous materials in the NASICON system Na 1+x Ti ₂ Si _x P 3−x O ₁₂

Journal Article · Thu Apr 13 00:00:00 EDT 2023 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/acc8af· OSTI ID:1969757

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Abstract The structure of glasses in the sodium (Na) super-ionic conductor (NASICON) system Na $_{1 + x}$ Ti ₂ Si _x P $_{3 - x}$ O ₁₂ with x = 0.8 and x = 1.0 was explored by combining neutron and high-energy x-ray diffraction with ²⁹ Si, ³¹ P and ²³ Na solid-state nuclear magnetic resonance (NMR) spectroscopy. The ²⁹ Si magic angle spinning (MAS) NMR spectra reveal that the silica component remains fully polymerized in the form of Si ⁴ units, i.e. the silicon atoms are bound to four bridging oxygen atoms. The ³¹ P{ ²³ Na} rotational echo adiabatic passage double resonance (REAPDOR) NMR data suggest that the ³¹ P MAS NMR line shape originates from four-coordinated P ⁿ units, where n = 1, 2 or 3 is the number of bridging oxygen atoms per phosphorus atom. These sites differ in their ³¹ P- ²³ Na dipolar coupling strengths. The results support an intermediate range order scenario of a phosphosilicate mixed network-former glass in which the phosphate groups selectively attract the Na ⁺ modifier ions. Titanium takes a sub-octahedral coordination environment with a mean Ti–O coordination number of 5.17(4) for x = 0.8 and 4.86(4) for x = 1.0. A mismatch between the P–O and Si–O bond lengths of 8% is likely to inhibit the incorporation of silicon into the phosphorus sites of the NASICON crystal structure.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1969757

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Vol. 35 Journal Issue: 27; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Title: Structure of amorphous materials in the NASICON system Na 1+x Ti ₂ Si _x P 3−x O ₁₂