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    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07281

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Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach. / Seymour, V.R.; Griffin, J.M.; Griffith, B.E. et al.
In: The Journal of Physical Chemistry C, Vol. 124, No. 43, 29.10.2020, p. 23976-23987.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Seymour, VR, Griffin, JM, Griffith, BE, Page, SJ, Iuga, D, Hanna, JV & Smith, ME 2020, 'Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach', The Journal of Physical Chemistry C, vol. 124, no. 43, pp. 23976-23987. https://doi.org/10.1021/acs.jpcc.0c07281

APA

Seymour, V. R., Griffin, J. M., Griffith, B. E., Page, S. J., Iuga, D., Hanna, J. V., & Smith, M. E. (2020). Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach. The Journal of Physical Chemistry C, 124(43), 23976-23987. https://doi.org/10.1021/acs.jpcc.0c07281

Vancouver

Seymour VR, Griffin JM, Griffith BE, Page SJ, Iuga D, Hanna JV et al. Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach. The Journal of Physical Chemistry C. 2020 Oct 29;124(43):23976-23987. Epub 2020 Oct 15. doi: 10.1021/acs.jpcc.0c07281

Author

Seymour, V.R. ; Griffin, J.M. ; Griffith, B.E. et al. / Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach. In: The Journal of Physical Chemistry C. 2020 ; Vol. 124, No. 43. pp. 23976-23987.

Bibtex

@article{2d8aba8813d840d3923fa2e46d9e7161,
title = "Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach",
abstract = "Ceramics based around silicon aluminum oxynitrides are of both fundamental structural chemistry and technological interest. Certain oxynitride crystal structures allow very significant compositional variation through extensive Si/N exchange for Al/O, which implies a degree of atomic ordering. In this study, solid-state 29Si MAS NMR and variable field 1D and 2D 27Al MAS NMR measurements are combined with density functional theory calculations of both the structural and NMR interaction parameters for various points across the Y4Si2O7N2-Y4Al2O9 compositional range. This series provides numerous possibilities for significant variation of atomic ordering in the local ditetrahedral (Si,Al)2O7-xNx units. The two slightly structurally inequivalent aluminum sites in Y4Al2O9 are unambiguously assigned to the observed resonances. Computational findings on Y4Si2O7N2 demonstrate that the single observed 29Si NMR resonance covers a range of local inequivalent silicon environments. For the first time, the MAS NMR and neutron diffraction data from the Y4SiAlO8N structure have been directly reconciled, thus establishing aspects of atomic order and disorder that characterize this system. This comparison suggests that, although the diffraction data indicates long-range structural order supporting a highly crystalline character, the short-range information afforded by the solid-state NMR measurements indicates significant atomic disorder throughout the (Si,Al)2O7-xNx units.",
keywords = "Aluminum compounds, Atoms, Ceramic materials, Computation theory, Crystal atomic structure, Density functional theory, Light polarization, Neutron diffraction, Nuclear magnetic resonance, Nuclear magnetic resonance spectroscopy, Compositional range, Compositional variation, Computational approach, Interaction parameters, Neutron diffraction data, Range information, Structural chemistry, Structural ordering, Silicon compounds",
author = "V.R. Seymour and J.M. Griffin and B.E. Griffith and S.J. Page and D. Iuga and J.V. Hanna and M.E. Smith",
note = "This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright {\textcopyright} American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07281",
year = "2020",
month = oct,
day = "29",
doi = "10.1021/acs.jpcc.0c07281",
language = "English",
volume = "124",
pages = "23976--23987",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "43",

}

RIS

TY - JOUR

T1 - Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach

AU - Seymour, V.R.

AU - Griffin, J.M.

AU - Griffith, B.E.

AU - Page, S.J.

AU - Iuga, D.

AU - Hanna, J.V.

AU - Smith, M.E.

N1 - This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07281

PY - 2020/10/29

Y1 - 2020/10/29

N2 - Ceramics based around silicon aluminum oxynitrides are of both fundamental structural chemistry and technological interest. Certain oxynitride crystal structures allow very significant compositional variation through extensive Si/N exchange for Al/O, which implies a degree of atomic ordering. In this study, solid-state 29Si MAS NMR and variable field 1D and 2D 27Al MAS NMR measurements are combined with density functional theory calculations of both the structural and NMR interaction parameters for various points across the Y4Si2O7N2-Y4Al2O9 compositional range. This series provides numerous possibilities for significant variation of atomic ordering in the local ditetrahedral (Si,Al)2O7-xNx units. The two slightly structurally inequivalent aluminum sites in Y4Al2O9 are unambiguously assigned to the observed resonances. Computational findings on Y4Si2O7N2 demonstrate that the single observed 29Si NMR resonance covers a range of local inequivalent silicon environments. For the first time, the MAS NMR and neutron diffraction data from the Y4SiAlO8N structure have been directly reconciled, thus establishing aspects of atomic order and disorder that characterize this system. This comparison suggests that, although the diffraction data indicates long-range structural order supporting a highly crystalline character, the short-range information afforded by the solid-state NMR measurements indicates significant atomic disorder throughout the (Si,Al)2O7-xNx units.

AB - Ceramics based around silicon aluminum oxynitrides are of both fundamental structural chemistry and technological interest. Certain oxynitride crystal structures allow very significant compositional variation through extensive Si/N exchange for Al/O, which implies a degree of atomic ordering. In this study, solid-state 29Si MAS NMR and variable field 1D and 2D 27Al MAS NMR measurements are combined with density functional theory calculations of both the structural and NMR interaction parameters for various points across the Y4Si2O7N2-Y4Al2O9 compositional range. This series provides numerous possibilities for significant variation of atomic ordering in the local ditetrahedral (Si,Al)2O7-xNx units. The two slightly structurally inequivalent aluminum sites in Y4Al2O9 are unambiguously assigned to the observed resonances. Computational findings on Y4Si2O7N2 demonstrate that the single observed 29Si NMR resonance covers a range of local inequivalent silicon environments. For the first time, the MAS NMR and neutron diffraction data from the Y4SiAlO8N structure have been directly reconciled, thus establishing aspects of atomic order and disorder that characterize this system. This comparison suggests that, although the diffraction data indicates long-range structural order supporting a highly crystalline character, the short-range information afforded by the solid-state NMR measurements indicates significant atomic disorder throughout the (Si,Al)2O7-xNx units.

KW - Aluminum compounds

KW - Atoms

KW - Ceramic materials

KW - Computation theory

KW - Crystal atomic structure

KW - Density functional theory

KW - Light polarization

KW - Neutron diffraction

KW - Nuclear magnetic resonance

KW - Nuclear magnetic resonance spectroscopy

KW - Compositional range

KW - Compositional variation

KW - Computational approach

KW - Interaction parameters

KW - Neutron diffraction data

KW - Range information

KW - Structural chemistry

KW - Structural ordering

KW - Silicon compounds

U2 - 10.1021/acs.jpcc.0c07281

DO - 10.1021/acs.jpcc.0c07281

M3 - Journal article

VL - 124

SP - 23976

EP - 23987

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 43

ER -