Octahedral oxide glass network in ambient pressure neodymium titanate

Wilke, Stephen K.; Alderman, Oliver L. G.; Benmore, Chris J.; Neuefeind, Jörg; Weber, Richard

doi:10.1038/s41598-022-12342-x

Title: Octahedral oxide glass network in ambient pressure neodymium titanate

Journal Article · Wed May 18 00:00:00 EDT 2022 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-022-12342-x· OSTI ID:1868384

Wilke, Stephen K.; Alderman, Oliver L. G.; Benmore, Chris J.; Neuefeind, Jörg; Weber, Richard

Abstract 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 $$$$\overline{r}_{TiO}$$$$ ${\bar{r}}_{TiO}$ = 1.984(11) Å with coordination of $$$$n_{TiO}$$$$ $n_{TiO}$ = 5.72(6) and for Nd-O at $$$$\overline{r}_{NdO}$$$$ ${\bar{r}}_{NdO}$ = 2.598(22) Å with coordination of $$$$n_{NdO}$$$$ $n_{NdO}$ = 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.

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Research Organization:: Materials Development, Inc., Evanston, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Aeronautics and Space Administration (NASA); National Science Foundation (NSF)

Grant/Contract Number:: SC0018601; AC02-06CH11357; 80NSSC19K1288; ECCS-2025633; DMR-1720139

OSTI ID:: 1868384

Alternate ID(s):: OSTI ID: 1904380

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 12 Journal Issue: 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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