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Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage propertiesElectronic supplementary information (ESI) available: Coordinates of optimized structures in the form of cif-files, selected distances and angles, total energies and computational details. See DOI: 10.1039/c0dt01441a

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Title: Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage propertiesElectronic supplementary information (ESI) available: Coordinates of optimized structures in the form of cif-files, selected distances and angles, total energies and computational details. See DOI: 10.1039/c0dt01441a
Authors: Baburin, Igor A.1,2, Assfour, Bassem2, Seifert, Gotthard2, Leoni, Stefano1,2
Source: Dalton Transactions: An International Journal of Inorganic Chemistry. Mar2011, Vol. 40 Issue 15, p3796-3798. 3p.
Subjects: Lithium compounds, Boron compounds, Imidazoles, Hydrogen, Zeolites, Molecular structure, Comparative studies, Polymorphism (Crystallography)
Abstract: The topological diversity of lithium-boron imidazolates LiB(imid)4was studied by combining topological enumeration and ab initioDFT calculations. The structures based on zeolitic rho, gme and fau nets are shown to be stable and have high total hydrogen uptake (6.9–7.8 wt.%) comparable with that of MOF-177. [ABSTRACT FROM AUTHOR]
Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage propertiesElectronic supplementary information (ESI) available: Coordinates of optimized structures in the form of cif-files, selected distances and angles, total energies and computational details. See DOI: 10.1039/c0dt01441a
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  Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. Mar2011, Vol. 40 Issue 15, p3796-3798. 3p.
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  Data: <searchLink fieldCode="DE" term="%22Lithium+compounds%22">Lithium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Boron+compounds%22">Boron compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Imidazoles%22">Imidazoles</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen%22">Hydrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Zeolites%22">Zeolites</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Comparative+studies%22">Comparative studies</searchLink><br /><searchLink fieldCode="DE" term="%22Polymorphism+%28Crystallography%29%22">Polymorphism (Crystallography)</searchLink>
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  Data: The topological diversity of lithium-boron imidazolates LiB(imid)4was studied by combining topological enumeration and ab initioDFT calculations. The structures based on zeolitic rho, gme and fau nets are shown to be stable and have high total hydrogen uptake (6.9–7.8 wt.%) comparable with that of MOF-177. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – SubjectFull: Imidazoles
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      – TitleFull: Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage propertiesElectronic supplementary information (ESI) available: Coordinates of optimized structures in the form of cif-files, selected distances and angles, total energies and computational details. See DOI: 10.1039/c0dt01441a
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