Abstract

Raman and powder X-ray diffraction measurements have been used to investigate the various phases of Li 4 (BH 4 )(NH 2 ) 3 and Li 2 (BH 4 )(NH 2 ) under high temperature and high pressure. In Li 4 (BH 4 )(NH 2 ) 3 , the ambient pressure phase (phase I) transforms to a high pressure phase (phase II) at around 17 GPa at room temperature. The phase boundary between the two phases has a negative slope against pressure, and the difference in ionic conductivity between the phases is small around the phase boundary at 2.9 GPa. In Li 2 (BH 4 )(NH 2 ), two high-pressure and high-temperature phases (HPHT1, HPHT2) have been found at around 400 K at high pressures. Based on powder X-ray diffraction and DFT calculation, the HPHT1 and the HPHT2 phases have been estimated to be orthorhombic structures with space groups of Pbam and Imma , respectively. • The ambient pressure phase of Li 4 (BH 4 )(NH 2 ) 3 transformed to a high pressure phase. • The phase boundary between the two phases has a negative slope against pressure. • The difference in ionic conductivity between the two phases was small at around 2.9 GPa. • In Li 2 (BH 4 )(NH 2 ), two phases has been found at around 400 K at high pressures.

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