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First-principles calculations reveal that sodium boride (NaB3) undergoes aphase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phaseat about 16 GPa, accompanied by counterintuitive lattice expansion along thecrystallographic a-axis. This unusual compression behavior is identified asnegative linear compressibility (NLC), which is dominantly attributed to thesymmetry-breaking of boron framework. Meanwhile, the P4/mbm and Pbam phasesform superionic conductors after undergoing a peculiar swap state at hightemperature. Specifically, under warm conditions the Na cation pairs exhibit arare local exchange (or rotation) behavior, which may be originated from theasymmetric energy barriers of different diffusion paths. The study of NaB3compound sheds new light on a material with the combination of NLC and iontransportation at extreme conditions.

Negative linear compressibility and unusual dynamic behaviors of NaB3