Add time:07/24/2019         Source:sciencedirect.com

Pressure is one of the thermodynamic factors that can change the bonding patterns of materials and lift the reactivity of elements, leading to the synthesis of unconventional compounds with fascinating properties. Iron-boride (Fe-B) compounds (e.g., FeB4) are attracting increasing attention due to their desirable electronic properties (e.g., superhard and superconductivity). Using the effective CALYPSO structure searching method combined with first-principles calculations, we theoretically explored various boride-rich Fe-B compounds at pressures ranging from 0 to 300 GPa. Our results revealed, unexpectedly, that pressure stabilizes one hitherto unknown stoichiometric boride-rich Fe2B3 compound. Fe2B3 crystallized in a monoclinic C2/c structure, whose remarkable feature is covalently polymerized B-network and B-sharing 8-fold FeB8 polyhedral, where Fe has the eight coordination number with B as the first time among all Fe-B structures. The existence of Fe2B3 compound aroused the thermodynamic instability of the FeB2 composition under high pressure. The underlying mechanisms for the stabilization of Fe2B3 with respect to that of FeB and FeB4, are analyzed by the coordination number and structure packing. Moreover, the electronic and mechanical properties of C2/c-Fe2B3 are evaluated and discussed in comparison with that of the stable phase of FeB and FeB4. Our current results unravel the unusual boride-rich stoichiometry of Fe-B compounds and provide further insight into the diverse electronic properties of Fe borides under high pressure.

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