High-pressure and high-temperature synthesis of novel hydrides based on first-principles prediction

Novel complex hydrides have been synthesized under high pressure and high temperature based on first-principles prediction. Hydrogen is extremely reactive at high pressure above 1 GPa, thus novel hydrogenation reactions of metals are expected to proceed to form novel hydrides. Theoretically-predicted iron-containing complex hydrides were synthesized at such high-pressure region. The reaction conditions were searched with the aid of in situ synchrotron radiation x-ray diffraction measurements. We demonstrate that the combination of high-pressure technique, theoretical prediction, and in situ synchrotron x-ray diffraction measurement is effective for obtaining novel hydrides.