Octahedral oxide glass network in ambient pressure neodymium titanate

Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti...

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Veröffentlicht in:Scientific reports 2022-05, Vol.12 (1), p.8258-8258, Article 8258
Hauptverfasser: Wilke, Stephen K., Alderman, Oliver L. G., Benmore, Chris J., Neuefeind, Jörg, Weber, Richard
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Sprache:eng
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Zusammenfassung:Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at r ¯ TiO  = 1.984(11) Å with coordination of n TiO  = 5.72(6) and for Nd-O at r ¯ NdO  = 2.598(22) Å with coordination of n NdO  = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-022-12342-x