{"id":"W4363678522","doi":"10.1021/acs.jpcc.2c08073","title":"Alkali Tin Halides: Exploring the Local Structure of A<sub>2</sub>SnX<sub>6</sub> (A = K, Rb; X = Cl, Br, I) Compounds Using Solid-State NMR and DFT Computations","year":2023,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Perovskite Materials and Applications","field":"Engineering","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alberta Innovates; Technische Universität München; Canada Research Chairs; Canada Foundation for Innovation; University of Alberta","keywords":"Electric field gradient; Chemistry; Density functional theory; Chemical shift; Solid-state nuclear magnetic resonance; Nuclear magnetic resonance crystallography; Halogen; Crystallography; Nuclear magnetic resonance spectroscopy; Quadrupole; Molecular orbital; Computational chemistry; Physical chemistry; Atomic physics; Molecule; Nuclear magnetic resonance; Fluorine-19 NMR; Stereochemistry; Physics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001799223,0.0001960048,0.0003228048,0.000030394,0.0001830406,0.00006630718,0.0002771357,0.00004282815,0.000002523936],"category_scores_gemma":[0.00001803248,0.0001342605,0.000106706,0.0002924877,0.000209811,0.0001358129,0.0000925639,0.0003432584,0.000003698836],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005454773,"about_ca_system_score_gemma":0.00003162431,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004909848,"about_ca_topic_score_gemma":0.000001920484,"domain_scores_codex":[0.9989378,0.00003911908,0.0004121054,0.0001066607,0.0002612932,0.000242948],"domain_scores_gemma":[0.9991493,0.0002500788,0.0001903041,0.0002151906,0.00009783859,0.00009730504],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00001001772,0.00001698136,0.000004097716,0.00009452782,0.00005774383,0.000002263655,0.0005789977,0.2523274,0.746012,0.0000198518,0.0001646113,0.0007116104],"study_design_scores_gemma":[0.0002203379,0.0000150743,0.0003263228,0.0001013899,0.00008391555,0.00006103818,0.0003299822,0.09011177,0.9069466,0.001612791,0.00006118178,0.0001295833],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967745,0.00006827492,0.002715632,0.0001424839,0.00007069985,0.00007407176,0.0000719452,0.00005116664,0.00003123545],"genre_scores_gemma":[0.9993188,0.00009981868,0.00004890245,0.00001677939,0.0004622845,0.000003302719,0.00001178594,0.00003673948,0.000001553988],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1622156,"threshold_uncertainty_score":0.5474986,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02026004549673266,"score_gpt":0.2461361349958057,"score_spread":0.2258760894990731,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}