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.《通过核磁共振波谱研究混合卤化物层状钙钛矿中的链动力学与准熔融转变》的配套支撑数据。 针对通式为BA₂Pb(Br₁₋ₓIₓ)₄的层状钙钛矿（其中BA为正丁基铵，n-butylammonium）的差示扫描量热法（Differential Scanning Calorimetry, DSC）与核磁共振（Nuclear Magnetic Resonance, NMR）数据，以及用于拟合(LG)CP增益曲线的SIMPSON脚本、SIMPSON输入格式的实验CP增益曲线数据与最优拟合的SIMPSON模拟结果。 差示扫描量热法数据以文本格式存储。原始与处理后的核磁共振数据采用布鲁克（Bruker）TopSpin原生格式存储。整理后的拟合参数存储于Excel .xlsx格式文件中。SIMPSON脚本、输入文件与输出文件均为文本格式。 文件列表： BA₂PbX₄_DSC.zip：文本格式的差示扫描量热法数据 BA₂PbX₄_VT_¹³C_spectra.zip：各测试样品的¹H-¹³C CP核磁共振谱随温度的变化曲线 BA₂PbX₄_CP_LGCP_buildup.zip：各测试样品在室温下，¹H-¹³C (LG)CP核磁共振谱随接触时间的变化曲线 BA₂PbX₄_CP_buildup_VT.zip：各测试样品的¹H-¹³C CP核磁共振谱，同时随接触时间与温度变化的曲线 BA₂PbX₄_T1.zip：各测试样品通过¹H-¹³C CP方法测得的¹³C T1弛豫数据，其中碘端元与溴端元的数据随温度变化 VT_calibrations.zip：用于离线温度校准的、硝酸铅的²⁰⁷Pb核磁共振谱随核磁探头设定温度的变化曲线 SIMPSON_scripts.zip：用于拟合CH₂（含角度优化与不含角度优化两种情况）与CH₃的CP及LGCP增益曲线的SIMPSON脚本，其中包含用于参数优化的“opt”优化包 SIMPSON_experimental_data.zip：SIMPSON格式的(LG)CP增益曲线实验数据 SIMPSON_fitted_data.zip：SIMPSON格式的最优(LG)CP增益曲线模拟结果 ¹³C_VT_shifts.xlsx：BA₂PbI₄与BA₂PbBr₄的¹³C化学位移随温度的变化数据 CP_LGCP_buildup.xlsx：各测试样品在室温下的(LG)CP增益曲线数据、拟合结果与拟合参数 CP_buildup_VT.xlsx：各测试样品的CP增益曲线数据、拟合结果与拟合参数 ¹³C_T1_relaxation_collated.xlsx：各测试样品通过¹H-¹³C CP方法测得的¹³C T1弛豫常数，其中碘端元与溴端元的数据随温度变化