Synthesis of Mg$_2$IrH$_5$: A potential pathway to high-$T_c$ hydride superconductivity at ambient pressure

TL;DR

This study reports the synthesis and characterization of Mg$_{2}$IrH$_{5}$, a stable hydride at ambient pressure, which could serve as a precursor for creating high-$T_c$ superconducting Mg$_{2}$IrH$_{6}$ through non-equilibrium methods.

Contribution

The paper demonstrates the synthesis of Mg$_{2}$IrH$_{5}$ at mild conditions and suggests its potential as a platform to access high-$T_c$ hydride superconductors at ambient pressure.

Findings

Mg$_{2}$IrH$_{5}$ is more stable than Mg$_{2}$IrH$_{6}$ up to 28 GPa.

Mg$_{2}$IrH$_{5}$ is isostructural with Mg$_{2}$IrH$_{6}$ except for hydrogen vacancies.

Hydrogen insertion into Mg$_{2}$IrH$_{5}$ is energetically favorable.

Abstract

Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-$T_c$ phases only exist at extremely high pressures, and achieving high transition temperatures at ambient pressure remains a major challenge. Recent predictions of the complex hydride Mg$_{2}$IrH$_{6}$ may help overcome this challenge with calculations of high-$T_c$ superconductivity (65 K$~<~T_c~<~$ 170 K) in a material that is stable at atmospheric pressure. In this work, the synthesis of Mg$_{2}$IrH$_{6}$ was targeted over a broad range of $P$-$T$ conditions, and the resulting products were characterized using X-ray diffraction (XRD) and vibrational spectroscopy, in concert with first-principles calculations. The results indicate that the charge-balanced complex hydride Mg$_{2}$IrH$_{5}$ is more stable over all conditions tested up to ca 28 GPa. The resulting hydride is isostructural with the predicted superconducting Mg$_{2}$IrH$_{6}$ phase except for a single hydrogen vacancy, which shows a favorable replacement barrier upon insertion of hydrogen into the lattice. Bulk Mg$_{2}$IrH$_{5}$ is readily accessible at mild $P$-$T$ conditions and may thus represent a convenient platform to access superconducting Mg$_{2}$IrH$_{6}$ via non-equilibrium processing methods.