Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds

The reproduction of the refined crystal structures was examined by total-energy calculations using DFT method. The total energy calculations were performed using a plane-wave-based pseudo-potential method implemented in the CASTEP code, which is included in the Materials Studio Package (Dassault Systèmes, Tokyo, Japan). Norm-conserved pseudopotentials were generated using the CASTEP code, and a generalized gradient approximation optimized for solids, referred to as PBESol, was adopted as the exchange-correlation functional for self-consistent total energy calculations. The plane-wave cut-off energy was set to 1050 eV, and two sampling points on a Monkhorst–Pack grid were used for k-point sampling. In order to achieve efficient conversion of self-consistent field calculations, ensemble DFT was applied. Structural optimization was performed with the Broyden–Fletcher–Goldfarb–Shanno scheme. Convergence of the energy minimization and structural relaxation was judged with following tolerances: tolerance for electronic energy mineralization was set to 5.0×10-7 eV per atom, energy tolerance for structural optimization to 5.0×10-6 eV per atom, force tolerance to 0.01 eV/Å, stress tolerance to 0.02 GPa, and atomic displacement tolerance to 5.0×10-4 Å.

The dataset provides the calculated crystal structures of Formamidinium–lead–chloride–dimethyl sulfoxide solvate, FAPbCl3–DMSO, and related compounds (CsPbCl3-DMSO, CsPbCl3, CsCl, DMSO-lattice, FAPbCl3, FACl, PbCl2) listed in Table 3 of https://doi.org/10.1039/D2CE00889K.

CRYSTENGCOMM. 24 [45] (2022)