Supporting Data for Chain Dynamics and Quasi-Melting Transitions in Mixed-Halide Layered Perovskites by NMR Spectroscopy

Supporting data for "Chain Dynamics and Quasi-Melting Transitions in Mixed-Halide Layered Perovskites by NMR Spectroscopy". Differential scanning calorimetry (DSC) and NMR data for BA2Pb(Br1-x Ix)4 layered perovskites, BA = n-butylammonium. SIMPSON scripts for fitting (LG)CP buildup, experimental CP buildups in SIMPSON input format, and best-fit SIMPSON simulations. DSC data is in text format. Raw and processed NMR data is in native Bruker TopSpin format. Collated fitting parameters are in Excel .xlsx files. SIMPSON scripts, inputs, and outputs are in text format. Files BA2PbX4_DSC.zip: DSC data in text format BA2PbX4_VT_13C_spectra.zip: 1H-13C CP NMR spectra as a function of temperature for each sample BA2PbX4_CP_LGCP_buildup.zip: 1H-13C (LG)CP NMR spectra as a function of contact time at room temperature for each sample BA2PbX4_CP_buildup_VT.zip: 1H-13C CP NMR spectra as a function of contact time, as a function of temperature for each sample BA2PbX4_T1.zip: 13C T1 data measured via 1H-13C CP for each sample. For iodide and bromide end-members as a function of temperature. VT_calibrations.zip: 207Pb NMR of lead nitrate as a function of probe set temperature for ex situ temperature calibration. SIMPSON scripts.zip: SIMPSON scripts to fit CP and LGCP buildup for CH2 (with and without optimising the angle) and CH3. Including the "opt" package for optimisation. SIMPSON_experimental_data.zip: (LG)CP buildup experimental data in SIMPSON format SIMPSON_fitted_data.zip: Best-fit (LG)CP buildup simulations in SIMPSON format 13C_VT_shifts.xlsx: 13C shifts as a function of temperature for BA2PbI4 and BA2PbBr4 CP_LGCP_buildup.xlsx: Room temperature (LG)CP buildup data, fits, and fitted parameters for each sample CP_buildup_VT.xlsx: CP buildup data, fits, and fitted parameters for each sample 13C_T1_relaxation_collated.xlsx: 13C T1 constants measured via 1H-13C CP for each sample. For iodide and bromide end-members as a function of temperature.