Pub Date : 2023-07-07DOI: 10.1107/s2053273323096250
José Miguel de la Rosa Trevín, G. Sharov, Isreal Fernández, Marta Carroni
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323099850
Peter A. Beaucage
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323098601
K. Taddei, Ovi Garlea, Anjana J. Samarakoon, Duminda Sanjeewa, Jie Xing, Thomas Heitmann, C. D. Dela Cruz, Athena Sefat, David Parker
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323096535
L. Leroy, Ellen Kiens, Camila Bacellar, Majed Chergui, Carlos Pinheiro
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.
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323099886
Peter R. Spackman, M. Spackman, Julian D. Gale
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323098261
Weicheng Hua, Pedro A. Sanchez, Javier Campo Ruiz, F. Cova, M. V. Blanco
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
由于锂离子电池具有实现零排放和储存可再生能源的潜力，因此是减缓气候变化和实现能源可持续发展的技术途径。要实现这一目标，必须设计出具有高能量密度和高规格容量的电池组件。锂电池的一个主要部件是负极，通常由石墨制成。石墨阳极具有高稳定性和长耐久性，但存储容量非常有限（372 mAhg-1）。另外，硅（Si）已成为一种优秀的阳极候选材料，其理论存储容量比石墨高 10 倍（3579 毫安时-1）。然而，阻碍硅阳极商业化的一个主要缺点是，硅在电化学循环过程中会发生巨大的体积变化，从而导致极大的结构和机械不稳定性，并大大缩短阳极的循环寿命。由于石墨成本低、机械流动性高且导电性能优异，因此石墨已成为硅基阳极的理想基体。在硅/石墨复合电极（SiG）中，石墨弥补了硅的低导电性，并以其低体积变化减轻了电极的严重膨胀。然而，尽管在硅电极中引入石墨可以减少溶胀，但由于 SiG 复合材料中 Si 的溶胀问题，SiG 阳极的实际应用仍面临挑战。对 SiG 复合电极的研究证实，硅颗粒的开裂不仅发生在局部，而且还遍及整个电极体积。然而，迄今为止，还没有研究评估过硅/石墨比例对硅和石墨在电化学循环（尤其是在大电流条件下）中结构演变的影响。分析硅体积变化对石墨结构的影响是开发耐用的硅-石墨复合阳极的关键，这种阳极的性能可超越目前最先进的负极。除此之外，我们实验室最近的研究结果表明，当切断电压接近50毫伏时，在低工作电位下会形成一个可逆性较低的阶段，从而导致电极可实现的存储容量逐渐降低。了解这一现象对于确定 SiG 阳极的工作条件至关重要。在这项工作中，我们分析了：硅基结晶相形成的可逆性较差（迄今为止还没有在硅基阳极的电化学循环中得到实验证明），以及硅/石墨比例对石墨和硅结构演变的影响。为此，我们对用于锂离子电池的 SiG 阳极进行了时间分辨原位同步 X 射线衍射研究。实验是在欧洲同步辐射设施的 BM01 上以半电池结构对纯石墨和硅石墨阳极进行的。硅-石墨阳极的结构变化是根据石墨结构的 a 和 c 晶格常数随时间的变化进行量化的。结果清楚地表明，在充电过程中，Li+ 离子先于石墨插入硅域，而在放电过程中，则在硅域中发生脱硫反应。
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323097735
Geneva Laurita, Owen Bailey, Jake O'Hara, Daniel Olds, Hayden Evans
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323096870
Hugh O'Neill, S. Pingali, Wellington Leite, Kevin Weiss, Qiu Zhang, Honghai Zhang, Luke Heroux, Volker Urban
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323098820
Luca Iuzzolino
{"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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323097371
Craig M. Brown, H. Evans, Malia B. Wenny, Ryan Klein
{"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}
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