Pressure-induced reversible phase transition on Mo 2 Ga 2 C
The newly carbide α-Mo 2 Ga 2 C with P63/mmc space group presents a unique top-packed Ga double layer structure. Pressure-induced phase transition of Mo 2 Ga 2 C has been investigated by in-situ high-pressure synchrotron radiation X-ray diffraction, Raman spectroscopy combined with diamond anvil cell technique, and first-principle calculations. Both experimental and theoretical results show that a first-order phase transition from P6 3 /mmc to P3¯m1 occurs at ~22 GPa, where the high-pressure phase named β-Mo 2 Ga 2 C has a close-packed Ga double layer zig-zag structure. The isothermal pressure-volume relationship of Mo 2 Ga 2 C is described by the second-order Birch-Murnaghan equation of state, yielding K 0 = 139(2) GPa, K 0 ' = 4(fixed), and V 0 = 144.5(1) Å3 for α-Mo 2 Ga 2 C; K 0 = 187(3) GPa, K 0 ' = 4(fixed), and V 0 = 137.9(2) Å 3 for β-Mo 2 Ga 2 C. The instability caused by the repulsive force between the Ga atoms in the top-packed double-layer under pressure mainly accounts for the phase transition. In conclusion, the newly discovered β-Mo 2 Ga 2 C reveals that the MAX-like M 2 A 2 X type ternary compounds with different compositions may form various structures with different space groups.