The ordered phase of methylammonium lead chloride CH₃ND₃PbCl₃

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DOIResolve DOI: http://doi.org/10.1016/j.jssc.2004.12.037
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TypeArticle
Journal titleJournal of Solid State Chemistry
Volume178
Issue5
Pages13761385; # of pages: 10
SubjectMethylammonium lead chloride; Neutron and synchrotron powder diffraction; Perovskite; Phase transition; Rietveld refinement
AbstractThe perovskite-structured compound methylammonium lead chloride orders into a low-temperature phase of space group Pnma, in which at 80 K each of the orthorhombic axes a = 11.1747(2)Å, b = 11.3552(1)Å and c = 11.2820(1)Å is doubled with respect to ( the room temperature disordered cubic phase (a = 5.669Å). The structure was solved by ab initio methods using the programs ( EXPO and FOX. This unusual cell basis for space group Pnma is not that of a standard tilt system. This phase, in which the methylammonium ions, are ordered shows distorted octahedra. The octahedra possess a bond angle variance of 60.663°² and a quadratic elongation of 1.018, and are more distorted than those in the ordered phase of methylammonium lead bromide. There is also an alternating long and short Pb–Cl bond along a, due to an off-center displacement of Pb within the octahedron. This suggests that the most rigid unit is actually the methylammonium cation, rather than the PbCl₆ octahedra, in agreement with existing spectroscopic data.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327418
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Record identifier3041b1f9-f91d-4a40-a4dd-901a3d77ff32
Record created2009-09-10
Record modified2016-05-09
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