% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Beyer:626708,
      author       = {Beyer, Doreen C. and Spektor, Kristina and Vekilova, Olga
                      Yu and Grins, Jekabs and Barros Brant Carvalho, Paulo H. and
                      Leinbach, Logan J. and Sannemo-Targama, Michael and Bhat,
                      Shrikant and Baran, Volodymyr and Etter, Martin and
                      Sano-Furukawa, Asami and Hattori, Takanori and Kohlmann,
                      Holger and Simak, Sergei I. and Häussermann, Ulrich},
      title        = {{S}ynthesis of {B}a{S}i{H}$_6$ {H}ydridosilicate at {H}igh
                      {P}ressures─{A} {B}ridge to {B}a{S}i{H}$_8$ {P}olyhydride},
      journal      = {ACS omega},
      volume       = {10},
      number       = {15},
      issn         = {2470-1343},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {PUBDB-2025-01505},
      pages        = {15029 - 15035},
      year         = {2025},
      abstract     = {Hydridosilicates featuring SiH$_6$ octahedral moieties
                      represent a rather new class of compounds with potential
                      properties relating to hydrogen storage and hydride ion
                      conductivity. Here, we report on the new representative
                      BaSiH$_6$ which was obtained from reacting the Zintl phase
                      hydride BaSiH∼$_{1.8}$ with H$_2$ fluid at pressures above
                      4 GPa and subsequent decompression to ambient pressure. Its
                      monoclinic crystal structure (C2/c, a = 8.5976(3) Å, b =
                      4.8548(2) Å, c = 8.7330(4) Å, β = 107.92(1)°, Z = 4) was
                      characterized by a combination of synchrotron radiation
                      powder X-ray diffraction, neutron powder diffraction, and
                      DFT calculations. It consists of complex SiH$_6$$^{2–}$
                      ions (d$_{Si–H}$ ≈ 1.61 Å), which are octahedrally
                      coordinated by Ba${2+}$ counterions. The arrangement of Ba
                      and Si atoms deviates only slightly from an ideal fcc NaCl
                      structure with a ≈ 7 Å. IR and Raman spectroscopy showed
                      SiH$_6$$^{2–}$ bending and stretching modes in the ranges
                      800–1200 and 1400–1800 cm$^{–1}$, respectively, in
                      agreement with a hypervalent Si–H bonding situation.
                      BaSiH$_6$ is thermally stable up to 95 °C above which
                      decomposition into BaH$_2$ and Si takes place. DFT
                      calculations indicated a direct band gap of 2.5 eV and
                      confirmed that at ambient pressure BaSiH$_6$ is a
                      thermodynamically stable compound in the ternary Ba–Si–H
                      system. The discovery of BaSiH$_6$ consolidates the compound
                      class of hydridosilicates, accessible from hydrogenations of
                      silicides at gigapascal pressures (<10 GPa). The structural
                      properties of BaSiH$_6$ suggest that it presents an
                      intermediate (or precursor) for further hydrogenation at
                      considerably higher pressures to the predicted
                      superconducting polyhydride BaSiH$_8$ [Lucrezi, R.; et al.
                      npj Comput. Mater. 2022, 8, 119] whose structure is also
                      based on a NaCl arrangement of Ba and Si atoms but with Si
                      in a cubic environment of H.},
      cin          = {FS DOOR-User / FS-PETRA-D},
      ddc          = {660},
      cid          = {$I:(DE-H253)FS_DOOR-User-20241023$ /
                      I:(DE-H253)FS-PETRA-D-20210408},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3) / FASTCORR -
                      Ultrafast dynamics of correlated electrons in solids
                      (854843) / FS-Proposal: I-20210167 EC (I-20210167-EC)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3 /
                      G:(EU-Grant)854843 / G:(DE-H253)I-20210167-EC},
      experiment   = {EXP:(DE-H253)P-P61.2-20150101 /
                      EXP:(DE-H253)P-P02.1-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:40290916},
      UT           = {WOS:001461833900001},
      doi          = {10.1021/acsomega.4c10502},
      url          = {https://bib-pubdb1.desy.de/record/626708},
}