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              <p>The motion of CH&lt;sub&gt;3&lt;/sub&gt;NH&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;+&lt;/sup&gt; cations in the low-temperature phase of the promising photovoltaic material methylammonium lead triiodide (CH&lt;sub&gt;3&lt;/sub&gt;NH&lt;sub&gt;3&lt;/sub&gt;PbI&lt;sub&gt;3&lt;/sub&gt;) is investigated experimentally as well as theoretically, with a particular focus on the activation energy. Inelastic and quasi-elastic neutron scattering measurements reveal an activation energy of ∼48 meV. Through a combination of experiments and first-principles calculations, we attribute this activation energy to the relative rotation of CH&lt;sub&gt;3&lt;/sub&gt; against an NH&lt;sub&gt;3&lt;/sub&gt; group that stays bound to the inorganic cage. The inclusion of nuclear quantum effects through path integral molecular dynamics gives an activation energy of ∼42 meV, in good agreement with the neutron scattering experiments. For deuterated samples (CD&lt;sub&gt;3&lt;/sub&gt;NH&lt;sub&gt;3&lt;/sub&gt;PbI&lt;sub&gt;3&lt;/sub&gt;), both theory and experiment observe a higher activation energy for the rotation of CD&lt;sub&gt;3&lt;/sub&gt; against NH&lt;sub&gt;3&lt;/sub&gt;, which results from the smaller nuclear quantum effects in CD&lt;sub&gt;3&lt;/sub&gt;. The rotation of the NH&lt;sub&gt;3&lt;/sub&gt; group, which is bound to the inorganic cage via strong hydrogen bonding, is unlikely to occur at low temperatures due to its high energy barrier of ∼120 meV.</p>
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