A new iridium boride, β-Ir4B5, was synthesized under high-pressure/high-temperature conditions of 10.5 GPa and 1500 °C in a multianvil press with a Walker-type module. The new modification β-Ir4B5 crystallizes in a new structure type in the orthorhombic space group Pnma (no. 62) with the lattice parameters a = 10.772(2) Å, b = 2.844(1) Å, and c = 6.052(2) Å with R1 = 0.0286, wR2 = 0.0642 (all data), and Z = 2. The structure was determined by single-crystal X-ray and neutron powder diffraction on samples enriched in 11B. The compound is built up by an alternating stacking of boron and iridium layers with the sequence ABA′B′. Additionally, microcalorimetry, hardness, and compressibility measurements of the binary iridium borides α-Ir4B5, β-Ir4B5, Ir5B4, hexagonal Ir4B3–x and orthorhombic Ir4B3–x were carried out and theoretical investigations based on density function theory (DFT) were employed to complement a comprehensive evaluation of structure–property relations. The incorporation of boron into the structures does not enhance the compressibility but leads to a significant reduction of the bulk moduli and elastic constants in comparison to elemental iridium.
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