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We present results from first-principles calculations on molybdenum polyhydrides under pressure. In addition to the experimental ε-phase of MoH, we find several novel structures of MoH2 and MoH3 at pressures below 100GPa. A hexagonal structure of MoH2 becomes stable with respect to decomposition into MoH and H2 above 9GPa, and transforms into an orthorhombic structure at 24GPa, which remains stable...
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