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000626708 1001_ $$0P:(DE-H253)PIP1097343$$aBeyer, Doreen C.$$b0
000626708 245__ $$aSynthesis of BaSiH$_6$ Hydridosilicate at High Pressures─A Bridge to BaSiH$_8$ Polyhydride
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000626708 520__ $$aHydridosilicates featuring SiH$_6$ octahedral moieties represent a rather new class of compounds with potential properties relating to hydrogen storage and hydride ion conductivity. Here, we report on the new representative BaSiH$_6$ which was obtained from reacting the Zintl phase hydride BaSiH∼$_{1.8}$ with H$_2$ fluid at pressures above 4 GPa and subsequent decompression to ambient pressure. Its monoclinic crystal structure (C2/c, a = 8.5976(3) Å, b = 4.8548(2) Å, c = 8.7330(4) Å, β = 107.92(1)°, Z = 4) was characterized by a combination of synchrotron radiation powder X-ray diffraction, neutron powder diffraction, and DFT calculations. It consists of complex SiH$_6$$^{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$$^{2–}$ bending and stretching modes in the ranges 800–1200 and 1400–1800 cm$^{–1}$, respectively, in agreement with a hypervalent Si–H bonding situation. BaSiH$_6$ is thermally stable up to 95 °C above which decomposition into BaH$_2$ and Si takes place. DFT calculations indicated a direct band gap of 2.5 eV and confirmed that at ambient pressure BaSiH$_6$ is a thermodynamically stable compound in the ternary Ba–Si–H system. The discovery of BaSiH$_6$ consolidates the compound class of hydridosilicates, accessible from hydrogenations of silicides at gigapascal pressures (<10 GPa). The structural properties of BaSiH$_6$ suggest that it presents an intermediate (or precursor) for further hydrogenation at considerably higher pressures to the predicted superconducting polyhydride BaSiH$_8$ [Lucrezi, R.; et al. npj Comput. Mater. 2022, 8, 119] whose structure is also based on a NaCl arrangement of Ba and Si atoms but with Si in a cubic environment of H.
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000626708 7001_ $$0P:(DE-H253)PIP1094190$$aSpektor, Kristina$$b1$$eCorresponding author$$udesy
000626708 7001_ $$0P:(DE-HGF)0$$aVekilova, Olga Yu$$b2
000626708 7001_ $$0P:(DE-H253)PIP1009039$$aGrins, Jekabs$$b3
000626708 7001_ $$0P:(DE-H253)PIP1099179$$aBarros Brant Carvalho, Paulo H.$$b4
000626708 7001_ $$0P:(DE-H253)PIP1104390$$aLeinbach, Logan J.$$b5
000626708 7001_ $$0P:(DE-HGF)0$$aSannemo-Targama, Michael$$b6
000626708 7001_ $$0P:(DE-H253)PIP1015084$$aBhat, Shrikant$$b7
000626708 7001_ $$0P:(DE-H253)PIP1031172$$aBaran, Volodymyr$$b8
000626708 7001_ $$0P:(DE-H253)PIP1018552$$aEtter, Martin$$b9
000626708 7001_ $$0P:(DE-HGF)0$$aSano-Furukawa, Asami$$b10
000626708 7001_ $$0P:(DE-HGF)0$$aHattori, Takanori$$b11
000626708 7001_ $$0P:(DE-H253)PIP1095739$$aKohlmann, Holger$$b12
000626708 7001_ $$0P:(DE-HGF)0$$aSimak, Sergei I.$$b13
000626708 7001_ $$0P:(DE-HGF)0$$aHäussermann, Ulrich$$b14$$eCorresponding author
000626708 773__ $$0PERI:(DE-600)2861993-6$$a10.1021/acsomega.4c10502$$gVol. 10, no. 15, p. 15029 - 15035$$n15$$p15029 - 15035$$tACS omega$$v10$$x2470-1343$$y2025
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