Crystal structure refinements of tetragonal (OH,F)-rich spessartine and henritermierite garnets
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Bibliographic record
Abstract
Cubic garnet (space group Ia\overline 3 d) has the general formula X 3 Y 2 Z 3 O 12 , where X , Y and Z are cation sites. In the tetragonal garnet (space group I 4 1 / acd ), the corresponding cation sites are X 1 and X 2, Y , and Z 1 and Z 2. In both space groups only the Y site is the same. The crystal chemistry of a tetragonal (OH,F)-rich spessartine sample from Tongbei, near Yunxiao, Fujian Province, China, with composition X (Mn 2.82 Fe^{2+}_{0.14}Ca 0.04 ) Σ3 Y {Al 1.95 Fe^{3+}_{0.05}} Σ2 Z [(SiO 4 ) 2.61 (O 4 H 4 ) 0.28 (F 4 ) 0.11 ] Σ3 (Sps 94 Alm 5 Grs 1 ) was studied with single-crystal X-ray diffraction and space group I 4 1 / acd . The deviation of the unit-cell parameters from cubic symmetry is small [ a = 11.64463 (1), c = 11.65481 (2) Å, c / a = 1.0009]. Point analyses and back-scattered electron images, obtained by electron-probe microanalysis, indicate a homogeneous composition. The Z 2 site is fully occupied, but the Z 1 site contains vacancies. The occupied Z 1 and Z 2 sites with Si atoms are surrounded by four O atoms, as in anhydrous cubic garnets. Pairs of split sites are O1 with F11 and O2 with O22. When the Z 1 site is vacant, a larger [(O 2 H 2 )F 2 ] tetrahedron is formed by two OH and two F anions in the O22 and F11 sites, respectively. This [(O 2 H 2 )F 2 ] tetrahedron is similar to the O 4 H 4 tetrahedron in hydrogarnets. These results indicate ^{X}{{\rm Mn}^ {2+}_{3}}\,^{Y}{\rm Al}_{2}^{Z}[({\rm SiO}_{4})_{2}({\rm O}_{2}{\rm H}_{2})_{0.5}({\rm F}_{2})_{0.5}]_{\Sigma3} as a possible end member, which is yet unknown. The H atom that is bonded to the O22 site is not located because of the small number of OH groups. In contrast, tetragonal henritermierite, ideally ^{X}{\rm Ca}_{3}\,^{Y}{\rm Mn}^{3+}_{2}\,^{Z}[({\rm SiO}_{4})_{2}({\rm O}_{4}{\rm H}_{4})_1]_{\Sigma3}, has a vacant Z 2 site that contains the O 4 H 4 tetrahedron. The H atom is bonded to an O3 atom [O3—H3 = 0.73 (2) Å]. Because of O2—Mn 3+ —O2 Jahn–Teller elongation of the Mn 3+ O 6 octahedron, a weak hydrogen bond is formed to the under-bonded O2 atom. This causes a large deviation from cubic symmetry ( c / a = 0.9534).
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.000 | 0.001 |
| 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 it