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Hypervalent hydrido...
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Spektor, KristinaUniv Leipzig, Fac Chem & Mineral, Inorgan Chem, Leipzig, Germany.;Deutsch Elektronen Synchrotron DESY, Hamburg, Germany.
(författare)
Hypervalent hydridosilicate in the Na-Si-H system
- Artikel/kapitelEngelska2023
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Frontiers Media S.A.2023
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electronicrdacarrier
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LIBRIS-ID:oai:DiVA.org:uu-514908
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-514908URI
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https://doi.org/10.3389/fchem.2023.1251774DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-223927URI
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-198682URI
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Språk:engelska
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Sammanfattning på:engelska
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Funding Agencies|This research was supported by the Swedish Research Council (VR) through project 2019-06063 and the Bundesministerium fuer Bildung und Forschung (BMBF)-German Federal Ministry of Education and Research (Grant No. 05K20OLA awarded to HK) and the Deutsche Fo [2019-06063]; Swedish Research Council (VR) [05K20OLA]; Bundesministerium fuer Bildung und Forschung (BMBF)-German Federal Ministry of Education and Research [277832266]; Deutsche Forschungsgemeinschaft [2019-05551]; VR [2009-00971]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkping University; Knut and Alice Wallenberg Foundation [854843]; ERC
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Hydrogenation reactions at gigapascal pressures can yield hydrogen-rich materials with properties relating to superconductivity, ion conductivity, and hydrogen storage. Here, we investigated the ternary Na-Si-H system by computational structure prediction and in situ synchrotron diffraction studies of reaction mixtures NaH-Si-H-2 at 5-10 GPa. Structure prediction indicated the existence of various hypervalent hydridosilicate phases with compositions NamSiH(4+m) (m = 1-3) at comparatively low pressures, 0-20 GPa. These ternary Na-Si-H phases share, as a common structural feature, octahedral SiH62- complexes which are condensed into chains for m = 1 and occur as isolated species for m = 2, 3. In situ studies demonstrated the formation of the double salt Na-3[SiH6]H (Na3SiH7, m = 3) containing both octahedral SiH62- moieties and hydridic H-. Upon formation at elevated temperatures (>500 degrees C), Na3SiH7 attains a tetragonal structure (P4/mbm, Z = 2) which, during cooling, transforms to an orthorhombic polymorph (Pbam, Z = 4). Upon decompression, Pbam-Na3SiH7 was retained to approx. 4.5 GPa, below which a further transition into a yet unknown polymorph occurred. Na3SiH7 is a new representative of yet elusive hydridosilicate compounds. Its double salt nature and polymorphism are strongly reminiscent of fluorosilicates and germanates.
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Kohlmann, HolgerUniv Leipzig, Fac Chem & Mineral, Inorgan Chem, Leipzig, Germany.
(författare)
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Druzhbin, DmitriiESRF European Synchrotron Radiat Facil, Grenoble, France.
(författare)
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Crichton, Wilson A.ESRF European Synchrotron Radiat Facil, Grenoble, France.
(författare)
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Bhat, ShrikantDeutsch Elektronen Synchrotron DESY, Hamburg, Germany.
(författare)
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Simak, Sergei I.,1967-Linköpings universitet,Uppsala universitet,Materialteori,Linköping Univ, Dept Phys Chem & Biol IFM, Theoret Phys Div, Linköping, Sweden.,Teoretisk Fysik,Tekniska fakulteten,Uppsala Univ, Sweden(Swepub:liu)sersi78
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Vekilova, Olga YuStockholm Univ, Dept Mat & Environm Chem, Stockholm, Sweden.
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Häussermann, Ulrich,1964-Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, Stockholm, Sweden.(Swepub:su)ulrich
(författare)
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Univ Leipzig, Fac Chem & Mineral, Inorgan Chem, Leipzig, Germany.;Deutsch Elektronen Synchrotron DESY, Hamburg, Germany.Univ Leipzig, Fac Chem & Mineral, Inorgan Chem, Leipzig, Germany.
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Ingår i:Frontiers in Chemistry: Frontiers Media S.A.112296-2646
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