High-resolution 17O double-rotation NMR characterization of ring and non-ring oxygen in vitreous B2O3
Bibliographic record
Abstract
The application of double rotation (DOR) NMR to crystalline materials (both inorganic and organic) has made tremendous strides in providing site-specific information about materials in recent years. However (17)O DOR has yet to demonstrate its potential in disordered materials such as glasses. In the present study, we have successfully recorded high resolution (17)O DOR spectra of vitreous B(2)O(3) (v-B(2)O(3)), a highly effective glass-forming oxide of considerable technological importance. Two distinct oxygen sites are resolved and a complete set of (17)O NMR parameters were determined from the DOR spectra. These were assigned to oxygen atoms in the planar boroxol ring [B(3)O(6)] and in the non-boroxol [BO(3)] groups which share oxygen with the ring boron atoms. This assignment was based on the similarity of all of their (17)O parameters with those found by DFT calculation for caesium enneaborate, Cs(2)O.9B(2)O(3), which has two boroxol rings in its structure. The boroxol ring oxygens have a more positive chemical shift, a larger shift anisotropy and a smaller electric field gradient than non ring oxygens (O(R): delta(iso) = 100 +/- 1 ppm, span = 180 +/- 20 ppm, skew = -0.4 +/- 0.1, P(q) = 5.0 +/- 0.2 MHz; O(NR): delta(iso) = 86 +/- 1 ppm, span = 100 +/- 20 ppm, skew = 0.1 +/- 0.1, P(q) = 5.7 +/- 0.2 MHz). The relative proportions of the two sites in v-B(2)O(3) are approximately 1 : 1, as expected if all three boron atoms in the boroxol ring are each connected to one oxygen in a linking [BO(3)] group and there are very few [BO(3)]-[BO(3)] linkages. We see no evidence for a third oxygen site such as has been reported in an earlier study of v-B(2)O(3). This work demonstrates the potential of (17)O DOR to provide site-specific information in disordered materials.
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 imitationNot 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.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
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".