Complex Weblike Hydrogen Bonding in Large “Drain Pipe” Channels of Wightmanite Revealed by New X-Ray and Spectroscopic Measurements
Bibliographic record
Abstract
ABSTRACT The wallpaper-type crystal structure of wightmanite, Mg5(BO3)O(OH)5·1–2H2O, has been reanalyzed in order to better understand the position and bonding of hydrogen atoms. Single-crystal structure refinement yielded the monoclinic I2/m unit cell a = 13.5165(18), b = 3.0981(3), c = 18.170(3)Å, ß = 91.441(6)°, and V = 760.65(17)Å3, Z = 4. Hydrogen atoms of OH groups pointing to the inside of the elliptical channels oriented parallel to [010] are arranged in the form of two overlying, a–c parallel planar pentagons. The two pentagons point in opposite directions. Hydrogen-bond analysis shows that the hydroxyl groups are linked by complex polyfurcated, intra-molecular hydrogen bonds forming a web-like network coating the walls of the channels. The longest distance between hydrogens (7.226 Å) is observed in the pentagonal planes of the channel. The anisotropically refined oxygen atoms of the zeolitic water show their strongest vibration parallel to the b axis and in the direction of the largest diameter of the elliptical channel and similarly form a complex inter-molecular hydrogen-bond system to the hydroxyl groups coating the channel walls. This complex bonding is expressed in the Raman spectrum by a broad band between 3100 and 3300 cm–1 that is assigned to the OH / H2O stretching mode and one strong band at 3661 cm–1 attributable to an OH-stretching mode. Infrared spectra also show a pronounced broad band between 3200 and 3700 cm–1 attributed to H2O and OH-stretching modes. The weak bands around 1600 cm–1 observed in the Raman and IR spectra are probably due to relatively weakly bound water in the channels.
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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) | 0.001 | 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".