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Hypervalent hydridosilicate in the Na-Si-H system

Spektor, Kristina (author)
Univ Leipzig, Fac Chem & Mineral, Inorgan Chem, Leipzig, Germany.;Deutsch Elektronen Synchrotron DESY, Hamburg, Germany.
Kohlmann, Holger (author)
Univ Leipzig, Fac Chem & Mineral, Inorgan Chem, Leipzig, Germany.
Druzhbin, Dmitrii (author)
ESRF European Synchrotron Radiat Facil, Grenoble, France.
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Crichton, Wilson A. (author)
ESRF European Synchrotron Radiat Facil, Grenoble, France.
Bhat, Shrikant (author)
Deutsch Elektronen Synchrotron DESY, Hamburg, Germany.
Simak, Sergei I., 1967- (author)
Linköpings universitet,Uppsala universitet,Materialteori,Linköping Univ, Dept Phys Chem & Biol IFM, Theoret Phys Div, Linköping, Sweden.,Teoretisk Fysik,Tekniska fakulteten,Uppsala Univ, Sweden
Vekilova, Olga Yu (author)
Stockholm Univ, Dept Mat & Environm Chem, Stockholm, Sweden.
Häussermann, Ulrich, 1964- (author)
Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, Stockholm, Sweden.
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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. (creator_code:org_t)
Frontiers Media S.A. 2023
2023
English.
In: Frontiers in Chemistry. - : Frontiers Media S.A.. - 2296-2646. ; 11
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  • Journal article (peer-reviewed)
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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.

Subject headings

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

Keyword

hydridosilicate
gigapascal hydrogenation
multi-anvil techniques
crystal structure prediction
hypervalency

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ref (subject category)
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