Cation order in the crystal structure of ‘minasgeraisite-(Y)’
Bibliographic record
Abstract
Abstract The crystal structure of ‘minasgeraisite-(Y)’, triclinic P1, a = 9.994(4), b = 7.705(3), c = 4.764(2) Å, α = 90.042(9), β = 90.218(14), γ = 90.034(9) (°), V = 366.8(5) Å3 and Z = 1, has been refined to an R1 index of 2.86% for 4170 observed (|Fo| > 4σF) reflections. Significant observed (|Fo| > 40–60 σF) reflections violate the presence of a 21-screw axis and an a-glide plane, negating the space group P21/a previously found for minerals of the gadolinite–datolite group. Averaging of the X-ray data in Laue groups 2/m and $\bar 1$ gives the following agreement indices: 2/m (9.68%) and $\bar 1$ (5.68%). The internal agreement index from averaging of identical reflections collected at multiple positions along the diffraction vector is significantly lower than that for the Laue group $\bar 1$ : Rpsi = 2.40%, where 13,109 reflections were collected, 4288 are unique for P1 symmetry, and Rpsi is based on a mean data redundancy factor of > 3. Both the data merging and an |E2–1| value of 0.773 indicate that P1 is the correct space group. The general formula for the gadolinite–datolite group is W2XZ2T2O8V2 (Z = 2) which we have expanded to 20 anions (Z = 1) to show the W-site cation ordering present in ‘minasgeraisite-(Y)’. Bismuth, Ca and REE are ordered over four W sites, with Bi dominant at W1, Ca dominant at W2, and Y dominant at W3 and W4. The dominant constituent at the X sites is a vacancy, and Ca does not occur at the X sites. Significant B and Si are assigned to the Be-dominant Z sites, and the T sites are occupied by Si. The simplified ‘minasgeraisite-(Y)’ formula (Z = 1) is BiCa(Y,Ln)2(□,Mn)2(Be,B,Si)4Si4O16 [(OH),O]4. ‘Minasgeraisite-(Y)’ should be assigned to a triclinic subgroup of the gadolinite–datolite group, and its lower symmetry suggests that Ca-substituted gadolinites and hingganites should be examined for evidence of triclinic symmetry associated with cation order at the W sites.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 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 source (direct Gemma or distilled Codex), 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".