DFT phonon calculations show the P4/mmm phase of single-layer-trilayer La3Ni2O7 is unstable at all pressures up to 30 GPa, and the lowest-energy distortions combine two instabilities, contrary to experimental refinements.
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Pressure-tunable structural instabilities in single-layer-trilayer La$_3$Ni$_2$O$_7$
DFT phonon calculations show the P4/mmm phase of single-layer-trilayer La3Ni2O7 is unstable at all pressures up to 30 GPa, and the lowest-energy distortions combine two instabilities, contrary to experimental refinements.