Acta Crystallographica Section A Foundations and Advances最新文献

{"title":"EMhub: a web platform for cryo-EM center management and on-the-fly data processing","authors":"José Miguel de la Rosa Trevín, G. Sharov, Isreal Fernández, Marta Carroni","doi":"10.1107/s2053273323096250","DOIUrl":"https://doi.org/10.1107/s2053273323096250","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"PyHyperScattering: a collaborative framework for highly multidimensional scattering dataset loading, reduction, analysis and display","authors":"Peter A. Beaucage","doi":"10.1107/s2053273323099850","DOIUrl":"https://doi.org/10.1107/s2053273323099850","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Zig-zag ground state and Kitaev interactions in the spin-1 honeycomb material KNiAsO4","authors":"K. Taddei, Ovi Garlea, Anjana J. Samarakoon, Duminda Sanjeewa, Jie Xing, Thomas Heitmann, C. D. Dela Cruz, Athena Sefat, David Parker","doi":"10.1107/s2053273323098601","DOIUrl":"https://doi.org/10.1107/s2053273323098601","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural properties of the valence tautomerism interconversion in Co(diox)2(Py)2 crystals","authors":"L. Leroy, Ellen Kiens, Camila Bacellar, Majed Chergui, Carlos Pinheiro","doi":"10.1107/s2053273323096535","DOIUrl":"https://doi.org/10.1107/s2053273323096535","url":null,"abstract":"This work reports on the investigation of key chemical environmental factors that modulate valence tautomerism (VT) in Co( diox ) 2 (Py) 2 ( diox = 3,5 -di-tert- butyl semiquinone and Py = pyridine) complexes. Single crystal X - ray diffraction experiments in a wide range of temperatures have been used to charac terize the influence of the crystal packing and solvation in the VT interconversion of Co( diox ) 2 (Py) 2 pyridine solvated crystals crystallized with complex/solvent ratio of 1:0, 2:1 and 1:2. Our results showed that the mobility of the pyridine, and in particular the rotation of Py plane around the Co-Py bond is directly correlated to the possibility of changes in the electronic states that lead to the Co-N and Co-O distances changes upon the High Spin (HS) -CoII ⇔ Low Spin ( LS )-CoIII VT interconversion. A compilation of literature results also shows a correlation between pyridine-like ligands (PyL) angular distribution and the changes in the electronic/magnetic state of the Co( diox ) 2 (PyL) 2. For about 50 Co( diox ) 2 (PyL) 2 structures found in CCDC, the Co -N distances remain constant around 1.95 Å (systems in the LS -CoIII state) with the increasing PyL rotation angle up to a critical value of ~17.5 o above which a second linear regime takes place with Co-N increasing up to ~2.20 Å ( HS -CoII state) when PyL rotation angles range from ~18 o up to almost 30 o . This result highlights the critical role of the so -called innocent ligands in the electronic state of the Co -based VT complexes.","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"How can we use intermolecular interactions in crystals? Lattice energies, predicting crystal growth and more…","authors":"Peter R. Spackman, M. Spackman, Julian D. Gale","doi":"10.1107/s2053273323099886","DOIUrl":"https://doi.org/10.1107/s2053273323099886","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural changes on silicon–graphite anodes for lithium-ion batteries by in situ synchrotron X-ray diffraction","authors":"Weicheng Hua, Pedro A. Sanchez, Javier Campo Ruiz, F. Cova, M. V. Blanco","doi":"10.1107/s2053273323098261","DOIUrl":"https://doi.org/10.1107/s2053273323098261","url":null,"abstract":"Due to their potential to con tribute to zero-emission mobility and storage of renewable energy, Lithium -ion batteries are a technological pathway to climate -change mitigation and energy sustainability. To achieve this, design of battery components with high energy density and high specific capacity is a must. A primary component of LIBs is the negative electrode, which is commonly made of graphite. Graphite anodes exhibit high stability and long durability, but with very limited storage capacity (372 mAhg-1). Alternatively, Silicon (Si) has emerged as an excellent anode candidate, displaying a theoretical storage capacity 10 times higher than graphite (3579 mAhg-1). However, one of the major drawbacks hindering the commercialization of Si anodes is the large volume changes that Si undergoes upon electrochemical cycling, which causes great structural and mechanical instabilities and dramatically shortens the cycle life of the anode. Due to its low - cost, high mechanical flexibility and excellent electrical conductivity, graphite has be en highlighted as a desirable matrix for Si-based anodes. In Si/graphite composite electrodes (SiG), graphite compensates for the low electrical conductivity of Si and mitigates the severe electrode swelling with its low volume change. However, even though the introduction of graphite in Si electrodes reduces swelling, the practical application of SiG anodes is still challenging due to the problem of Si swelling in SiG composites. Studies on SiG composite electrodes have confirmed that the cracking of silicon particles occurs not just on a local level but also over the entire electrode volume. However, so far, no study has evaluated the effect of Si/graphite ratio on the structural evolution of both silicon and graphite upon electrochemical cycling, spec ially at high currents. The analysis of the effect of Si volume variation on the structure of graphite is key to develop durable SiG composite anodes that can outperform current state-of -the art negative electrodes. In addition to this, recent results obtained at our laboratory suggest the formation of a less reversible phase at low working potentials when the cut-off voltage is close to 50 mV, leading to a progressive decrease on the achievable storage capacity of the electrode. The understandin g of this phenomena is essential to set the operating conditions of SiG anodes. In this work, we analyze: the formation of the less reversible Si -based crystalline phase that so far has not been experimentally evidenced upon the electrochemical cycling of SiG anodes as well as the effect of Si/graphite ratio on the structural evolution of both graphite and Si. For this, we present time - resolved in situ synchrotron X - ray diffraction studies on SiG anodes for Li -ion Batteries. Experiments were performed at the BM01 of the European Synchrotron Radiation Facility on pure graphite and silicon - graphite anodes in half - cell configuration. The structural changes of the SiG ano","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the manipulation and interaction of magnetic and electric dipoles on the pyrochlore lattice","authors":"Geneva Laurita, Owen Bailey, Jake O'Hara, Daniel Olds, Hayden Evans","doi":"10.1107/s2053273323097735","DOIUrl":"https://doi.org/10.1107/s2053273323097735","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent developments on the biological small-angle neutron scattering instrument (Bio-SANS) at Oak Ridge National Laboratory","authors":"Hugh O'Neill, S. Pingali, Wellington Leite, Kevin Weiss, Qiu Zhang, Honghai Zhang, Luke Heroux, Volker Urban","doi":"10.1107/s2053273323096870","DOIUrl":"https://doi.org/10.1107/s2053273323096870","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The importance of crystal structure prediction for developing drug molecules","authors":"Luca Iuzzolino","doi":"10.1107/s2053273323098820","DOIUrl":"https://doi.org/10.1107/s2053273323098820","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption and separation processes within metal–organic frameworks through neutron scattering","authors":"Craig M. Brown, H. Evans, Malia B. Wenny, Ryan Klein","doi":"10.1107/s2053273323097371","DOIUrl":"https://doi.org/10.1107/s2053273323097371","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}