Hybrid Perovskite at Full Tilt: Structure and Symmetry Relations of the Incommensurately Modulated Phase of Methylammonium Lead Bromide, MAPbBr3

dc.contributor.authorWiedemann, Dennis
dc.contributor.authorBreternitz, Joachim
dc.contributor.authorPaley, Daniel W.
dc.contributor.authorSchorr, Susan
dc.date.accessioned2021-11-22T07:35:27Z
dc.date.available2021-11-22T07:35:27Z
dc.date.issued2021-03-05
dc.description.abstractAs energy-conversion materials, organic–inorganic hybrid perovskites remain a research- and finance-intensive topic. However, even for the arguably most iconic representatives, methylammonium and formamidinium lead halides, the crystal structures of several polymorphs have remained undetermined. Herein, we describe the incommensurately modulated structure of MAPbBr3 in (3+1)D superspace, as deduced from single-crystal X-ray diffractometry despite systematic twinning. Affirming the published average space group, we determined the superspace group Imma(00γ)s00 with cell parameters of a = 8.4657(9), b = 11.7303(12), c = 8.2388(8) Å, and q = 0.2022(8)c*. Via group–subgroup and mode analyses using irreducible representations, we establish symmetry relationships to the well-known cubic and orthorhombic polymorphs and break down distortions into the average tilt system a–b0a– and modulated contributions to tilt and deformation of the PbBr6 coordination polyhedra. Not only does our model fill a long-standing gap in structural knowledge, but it may also serve as a starting point for elucidating other modulated structures within this substance class.en
dc.identifier.eissn1948-7185
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/13927
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-12701
dc.language.isoen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subject.ddc530 Physiken
dc.subject.othergroup theoryen
dc.subject.otherchemical structureen
dc.subject.otheranionsen
dc.subject.othercrystal structureen
dc.subject.otherionsen
dc.titleHybrid Perovskite at Full Tilt: Structure and Symmetry Relations of the Incommensurately Modulated Phase of Methylammonium Lead Bromide, MAPbBr3en
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1021/acs.jpclett.0c03722
dcterms.bibliographicCitation.issue9
dcterms.bibliographicCitation.journaltitleThe Journal of Physical Chemistry Lettersen
dcterms.bibliographicCitation.originalpublishernameAmerican Chemical Society (ACS)en
dcterms.bibliographicCitation.originalpublisherplaceWashington, DCen
dcterms.bibliographicCitation.pageend2362
dcterms.bibliographicCitation.pagestart2358
dcterms.bibliographicCitation.volume12
tub.accessrights.dnbfreeen
tub.affiliationFak. 2 Mathematik und Naturwissenschaften>Inst. Chemie>FG Anorganische Chemie - Festkörper- und Materialchemiede
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.groupFG Anorganische Chemie - Festkörper- und Materialchemiede
tub.affiliation.instituteInst. Chemiede
tub.publisher.universityorinstitutionTechnische Universität Berlinen
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