Classification of perovskite structural types with dynamical octahedral tilting

Adams, D.J.; Churakov, S.V.

doi:10.1107/S2052252523002208

Figure 1
(a) Potential energy as a function of tilt amplitude for in-phase and out-of-phase tilts in CsPbI₃ and CsSnI₃. Circles and squares in all four panels represent fixed and tetragonally relaxed unit cells, respectively. (b) The 2D octahedral tilting PES in CsPbI₃ with the out-of-phase tilt around the pseudo-cubic axis fixed to its value in the fully relaxed a⁻a⁻c⁺ structure. The x coordinate axis gives the magnitude of the in-phase tilt around the pseudo-cubic c axis, while the y coordinate axis gives the magnitude of the out-of-phase tilt around b pseudo-cubic axes. From Klarbring (2019

). Reproduced with kind permission from the American Physical Society.