Issue 45, 2022

Crystal structure of formamidinium–lead–chloride–dimethyl sulfoxide and phase relationship of related crystalline systems

Abstract

Single crystals of formamidinium (FA)–lead–chloride–dimethyl sulfoxide (DMSO) solvate, [CH(NH2)2]Pb(C2H6OS)Cl3, were synthesized from a DMSO ((CH3)2SO) solution in which FA–chloride (CH(NH2)2Cl) and lead(II) chloride (PbCl2) were dissolved. Single-crystal X-ray diffraction studies revealed that [CH(NH2)2]Pb(C2H6OS)Cl3 exhibited a monoclinic (P21/c) symmetry in the temperature range of 113–293 K. Interestingly, the oxygen atom of DMSO was involved in the distorted [PbOCl5] octahedra, which form a [Pb2O2Cl9] dimer unit by edge-sharing. These dimer units form a pseudo-2D zigzag layer elongated parallel to the (100) plane via corner sharing. The FA+ cation was structurally ordered and aligned between the pseudo-2D zigzag layers at the voids surrounded by the [Pb2O2Cl9] dimer units. The formation enthalpy of the DMSO solvate calculated using the density functional theory method explains the phase stability of the FAPbCl3–DMSO solvate.

Graphical abstract: Crystal structure of formamidinium–lead–chloride–dimethyl sulfoxide and phase relationship of related crystalline systems

Supplementary files

Article information

Article type
Paper
Submitted
30 Jun 2022
Accepted
04 Oct 2022
First published
03 Nov 2022

CrystEngComm, 2022,24, 7996-8004

Crystal structure of formamidinium–lead–chloride–dimethyl sulfoxide and phase relationship of related crystalline systems

N. Saito, Y. Matsushita, T. Ohsawa, H. Segawa and N. Ohashi, CrystEngComm, 2022, 24, 7996 DOI: 10.1039/D2CE00889K

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