Crystal Structure and Physical Properties of the New Chalcogenides Ba<sub>3</sub>Cu<sub>17–<i>x</i></sub>(S,Te)<sub>11</sub> and Ba<sub>3</sub>Cu<sub>17–<i>x</i></sub>(S,Te)<sub>11.5</sub> with Two Different Cu Clusters
Bibliographic record
Abstract
The sulfide-tellurides Ba(3)Cu(17-x)(S,Te)(11) and Ba(3)Cu(17-x)(S,Te)(11.5) were synthesized from the elements in stoichiometric ratios heated to 1073 K, followed by slow cooling to 873 K over 100 h. Ba(3)Cu(17-x)(S,Te)(11) is isostructural to Ba(3)Cu(17-x)(Se,Te)(11) when [S] > [Te], space group R ̅3m, with lattice dimensions of a = 12.009(1) Å, c = 27.764(2) Å, V = 3467.6(5) Å(3), for Ba(3)Cu(15.7(4))S(7.051(5))Te(3.949) (Z = 6). The structure is composed of Cu atoms forming paired hexagonal antiprisms, capped on the two outer hexagonal faces, where each Cu atom is tetrahedrally coordinated by four Q (= S, Te) atoms. The new variant is formed when [Te] > [S]; then Ba(3)Cu(17-x)(S,Te)(11.5) adopts space group Fm3̅m with a = 17.2095(8) Å, V = 5096.9(4) Å(3), for Ba(3)Cu(15.6(2))S(5.33(4))Te(6.17) (Z = 8). This structure consists of eight Te-centered Cu(16) icosioctahedra per cell interconnected by cubic Cu(8) units centered by Q atoms. Electronic structure calculations and property measurements illustrate that these compounds behave as extrinsic p-type semiconductors-toward metallic behavior for the latter compound. With standard oxidation states Ba(2+), Cu(+), and Q(2-), the electron precise formulas are Ba(3)Cu(16)Q(11) and Ba(3)Cu(17)Q(11.5).
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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 | 0.000 |
| 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 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".