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Record W4389167131 · doi:10.1021/acs.jpcb.3c06419

Evidence for Mixed Mg Coordination Environments in Silicate Glasses: Results from <sup>25</sup>Mg NMR Spectroscopy at 35.2 T

2023· article· en· W4389167131 on OpenAlexaff
Sabyasachi Sen, Jonathan F. Stebbins, Scott Kroeker, Ivan Hung, Zhehong Gan

Bibliographic record

VenueThe Journal of Physical Chemistry B · 2023
Typearticle
Languageen
FieldChemistry
TopicAdvanced NMR Techniques and Applications
Canadian institutionsUniversity of Manitoba
FundersDivision of Materials ResearchNational Institute of General Medical SciencesUniversity of California, DavisNational High Magnetic Field LaboratoryNational Institutes of HealthNational Science Foundation
KeywordsMagic angle spinningCoordination numberNuclear magnetic resonance spectroscopySpectroscopyAlkali metalSilicateNMR spectra databaseCoordination complexChemistryCrystallographySpectral lineAnalytical Chemistry (journal)MetalStereochemistryPhysicsIon

Abstract

fetched live from OpenAlex

High Resolution Image Download MS PowerPoint Slide The Mg–O coordination environment of silicate glasses of composition CaMgSi 2 O 6, Na 2 MgSi 3 O 8, and K 2 MgSi 5 O 12 is probed using ultrahigh-field (35.2 T) 25 Mg magic angle spinning nuclear magnetic resonance (MAS NMR) and triple-quantum MAS NMR spectroscopy. These spectra clearly reveal the coexistence of 4-fold- (Mg IV ) and 6-fold- (Mg VI ) coordinated Mg in all glasses. The Mg IV /Mg VI ratio implies an average Mg–O coordination number of ∼5 for CaMgSi 2 O 6 glass, bringing NMR results for the first time in good agreement with those reported in previous studies based on diffraction and X-ray absorption spectroscopy, thus resolving a decade-long controversy regarding Mg coordination in alkaline-earth silicate glasses. The Mg–O coordination number decreases to ∼4.5 in the alkali–Mg silicate glasses, indicating that Mg competes effectively with the low field strength alkali cations for the nonbridging oxygen in the structure to attain tetrahedral coordination. This work illustrates the promise of ultrahigh-field NMR spectroscopy in structural studies involving nuclides with low gyromagnetic ratio.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.030
Threshold uncertainty score0.619

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0010.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.034
GPT teacher head0.321
Teacher spread0.286 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations15
Published2023
Admission routes1
Has abstractyes

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