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

https://mdr.nims.go.jp/datasets/bc2331bb-ce50-437c-b40c-dd2d36951bf3

## File

- [FAPbCl3-DMSO.cif](https://mdr.nims.go.jp/filesets/840d19ce-10be-41eb-a9b1-97e9ddc98786/download) ([Detail](https://mdr.nims.go.jp/filesets/840d19ce-10be-41eb-a9b1-97e9ddc98786.md))
- [FAPbCl3.cif](https://mdr.nims.go.jp/filesets/d79cf753-0939-4fdd-bfe2-012215229cc1/download) ([Detail](https://mdr.nims.go.jp/filesets/d79cf753-0939-4fdd-bfe2-012215229cc1.md))
- [CsPbCl3-DMSO.cif](https://mdr.nims.go.jp/filesets/26c31402-3857-4bbe-a217-2d170496121f/download) ([Detail](https://mdr.nims.go.jp/filesets/26c31402-3857-4bbe-a217-2d170496121f.md))
- [CsPbCl3.cif](https://mdr.nims.go.jp/filesets/1988d683-c472-417c-919c-8074f04b22b1/download) ([Detail](https://mdr.nims.go.jp/filesets/1988d683-c472-417c-919c-8074f04b22b1.md))
- [FACl.cif](https://mdr.nims.go.jp/filesets/abdc7a90-2ba1-4359-85cf-9cda730042c0/download) ([Detail](https://mdr.nims.go.jp/filesets/abdc7a90-2ba1-4359-85cf-9cda730042c0.md))
- [CsCl.cif](https://mdr.nims.go.jp/filesets/e70e7a0a-cb35-4483-9c58-06497e8ffafc/download) ([Detail](https://mdr.nims.go.jp/filesets/e70e7a0a-cb35-4483-9c58-06497e8ffafc.md))
- [PbCl2.cif](https://mdr.nims.go.jp/filesets/66a98d12-20df-4f66-8a15-2aee5759ab7f/download) ([Detail](https://mdr.nims.go.jp/filesets/66a98d12-20df-4f66-8a15-2aee5759ab7f.md))
- [DIMSO-lattice.cif](https://mdr.nims.go.jp/filesets/6a71bd23-954d-49d3-83d8-1caf1c3190b2/download) ([Detail](https://mdr.nims.go.jp/filesets/6a71bd23-954d-49d3-83d8-1caf1c3190b2.md))

## Id

bc2331bb-ce50-437c-b40c-dd2d36951bf3

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-01-17T08:37:31.779910Z

## Updated at

2024-01-05T13:13:14.981764Z

## Published at

2023-02-01T00:42:52.979608Z

## Doi

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

## First published url

https://doi.org/10.1039/D2CE00889K

## Date published

2022-11-03

## Recorded date published

2022-11-21

## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide
    and related compounds
  title_type: original
  lang: en

## Description

- 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.\r\n"
  description_type: abstract
  lang: en
- 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.\r\n "
  description_type: abstract
  lang: en

## Creator

- name: Noriko Saito
  role: author
  orcid: https://orcid.org/0000-0002-8104-0172
  organization: Research Center for Functional Materials/Electric and Electronic Materials
    Field/Ceramics Surface and Interface Group
- name: Yoshitaka Matsushita
  role: author
  orcid: https://orcid.org/0000-0002-4968-8905
  organization: Research Network and Facility Services Division/Materials Analysis
    Station
- name: Takeo Ohsawa
  role: author
  orcid: https://orcid.org/0000-0001-7528-8940
  organization: Research Center for Functional Materials/Electric and Electronic Materials
    Field/Electroceramics Group
- name: Hiroyo Segawa
  role: author
  orcid: https://orcid.org/0000-0002-7198-8410
  organization: Research Center for Functional Materials/Electric and Electronic Materials
    Field/Electroceramics Group
- name: Naoki Ohashi
  role: author
  orcid: https://orcid.org/0000-0002-4011-0031
  organization: Research Center for Functional Materials/Electric and Electronic Materials
    Field/Electroceramics Group

## Contact agent



## Publisher

organization: Royal Society of Chemistry

## Managing organization



## Keyword

- subject: hybrid halide
  schema: not_defined
- subject: formamidinium
  schema: not_defined
- subject: dimethyl sulfoxide (DMSO)
  schema: not_defined
- subject: lead halide
  schema: not_defined

## Rights



## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal

- title: CRYSTENGCOMM
  issn: '14668033'
  volume: '24'
  issue: '45'
  start_page: 7996
  end_page: 8004

## Conference



## Related item



## Funding

- identifier: JPMXP0112101001
  funder_name: MEXT
  description: 'Elements Strategy Initiative to Form Core Research Center for Electronic
    Materials: Tokodai Institute of Elements Strategy'
- identifier: 21K04646
  funder_name: JSPS
  description: 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

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- category_vocabulary: https://matvoc.nims.go.jp/entity/Q405

## Energy level/transition state



## Software

- name: CASTEP

## Custom property



## Fileset

- id: 840d19ce-10be-41eb-a9b1-97e9ddc98786
  filename: FAPbCl3-DMSO.cif
  content_type: chemical/x-cif
  size: 1763
  md5: 6a556eeadee967d2abbe75c849c63718
- id: d79cf753-0939-4fdd-bfe2-012215229cc1
  filename: FAPbCl3.cif
  content_type: chemical/x-cif
  size: 1499
  md5: b927363576e2fcd2bde68baab46171f8
- id: 26c31402-3857-4bbe-a217-2d170496121f
  filename: CsPbCl3-DMSO.cif
  content_type: chemical/x-cif
  size: 3554
  md5: 8366012ae706e919b23e058f32657663
- id: 1988d683-c472-417c-919c-8074f04b22b1
  filename: CsPbCl3.cif
  content_type: chemical/x-cif
  size: 999
  md5: b72c73201adc689750273399e2b9d509
- id: abdc7a90-2ba1-4359-85cf-9cda730042c0
  filename: FACl.cif
  content_type: chemical/x-cif
  size: 1159
  md5: d26a7fd6d0d19baec45d7b447cd698a6
- id: e70e7a0a-cb35-4483-9c58-06497e8ffafc
  filename: CsCl.cif
  content_type: chemical/x-cif
  size: 1253
  md5: c8b86b9fa47296fb48b16f3339fbd8de
- id: 66a98d12-20df-4f66-8a15-2aee5759ab7f
  filename: PbCl2.cif
  content_type: chemical/x-cif
  size: 939
  md5: 8b59c5e52d2ffe5a65680ee5baf9a55f
- id: 6a71bd23-954d-49d3-83d8-1caf1c3190b2
  filename: DIMSO-lattice.cif
  content_type: chemical/x-cif
  size: 1207
  md5: a265add6d9ef683aab2b7f616a3705b9

## Thumbnail

fileset_id: e70e7a0a-cb35-4483-9c58-06497e8ffafc
filename: CsCl.cif