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CH 3 NH 3 PbI 3  is a hybrid organic-inorganic material with a perovskite structure and a temperature-dependent polymorphism whose origins are still unclear. Here we perform  ab initio  molecular dynamics simulations in order to investigate the structural properties and atom dynamics of CH 3 NH 3 PbI 3  at room temperature. Starting from different initial configurations, we find that a single-crystalline system undergoes a spontaneous ordering process which brings theions to alternately point towards the center of two out of the six faces of the cubicframework, i.e. towards the 〈100〉 and 〈010〉 directions. This bidirectional ordering gives rise to a preferential distortion of the inorganic lattice on the  a - b  plane, shaping the observed tetragonal symmetry of the system. The process requires tens of picoseconds for CH 3 NH 3 PbI 3  supercells with just eightions.

Spontaneous bidirectional ordering of CH3NH3+ in lead iodide perovskites at room temperature: The origins of the tetragonal phase