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arXiv · 2110.15628

Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH$_{22}$

Dmitrii V. Semenok·Wuhao Chen·Xiaoli Huang·Di Zhou·Ivan A. Kruglov·Arslan B. Mazitov·Michele Galasso·Christian Tantardini·Xavier Gonze·Alexander G. Kvashnin·Artem R. Oganov·Tian Cui
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Abstract

Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Following the mainstream of extensive investigations of compressed polyhydrides, in this work we demonstrate that small (4 atom %) doping of molecular hydrogen by strontium leads to a dramatic reduction in the metallization pressure to about 200 GPa. Studying the high-pressure chemistry of the Sr-H system at 56-180 GPa, we observed the formation of several previously unknown compounds: C2/m-Sr$_3$H$_{13}$, pseudocubic SrH$_6$, SrH$_9$ with cubic F-43m Sr sublattice, and pseudotetragonal P1-SrH$_{22}$, the metal hydride with the highest hydrogen content discovered so far. Unlike Ca and Y, strontium forms molecular semiconducting polyhydrides, whereas calcium and yttrium polyhydrides are high-Tc superconductors with an atomic H sublattice. The latter phase, SrH$_{22}$ or Sr$_{0.04}$H$_{0.96}$, may be considered as a convenient model of the consistent bandgap closure and metallization of hydrogen. Using the impedance measurements in diamond anvil cells at 300-440 K, we estimated the direct bandgap of the Pm-3n-like compound P1-SrH$_6$ to be 0.44-0.51 eV at 150 GPa, and its metallization pressure to be 220 GPa. Together with the machine learning interatomic potentials, the impedance spectroscopy allowed us to estimate the diffusion coefficients of hydrogen D$_H$ = 1.0-2.8 E-10 m$^2$/s in SrH$_6$ and 1.2-2.1 E-9 m$^2$/s in P1-SrH$_{22}$ at 500-600 K.

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Dmitrii V. Semenok, Wuhao Chen, Xiaoli Huang, Di Zhou, Ivan A. Kruglov, Arslan B. Mazitov, Michele Galasso, Christian Tantardini, Xavier Gonze, Alexander G. Kvashnin, Artem R. Oganov, Tian Cui. 2021-10-29. Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH$_{22}$. https://doi.org/10.1002/adma.202200924

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