Download all files (5.48 KB)

Collection

Citation

Description:

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.

Description:

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.

Data origin type: simulation

Rights:

Keyword: hybrid halide, formamidinium, dimethyl sulfoxide (DMSO), lead halide

Date published: 2022-11-03

Publisher: Royal Society of Chemistry

Journal:

• CRYSTENGCOMM (ISSN: 14668033) vol. 24 issue. 45 p. 7996-8004

Funding:

• MEXT JPMXP0112101001 (Elements Strategy Initiative to Form Core Research Center for Electronic Materials: Tokodai Institute of Elements Strategy)
• JSPS 21K04646 (結晶構造の対称性に着目した有機ー無機ハイブリッドハライド結晶の合成と機能探索)

Manuscript type: Not a journal article

MDR DOI: https://doi.org/10.48505/nims.3849

First published URL: https://doi.org/10.1039/D2CE00889K

Related item:

Other identifier(s):

Contact agent:

Updated at: 2024-01-05 22:13:14 +0900

Published on MDR: 2023-02-01 09:42:52 +0900