No. 20061 Deposited with http://cryst.instr.yamaguchi-u.ac.jp/20061
Journal: Ferroelectrics, 348, pp.182-186 (2007)
Title: Disordered Configuration of Methylammonium of CH3NH3PbBr3 Determined by Single Crystal Neutron Diffractometry
Authors: *H. Mashiyama, Y. Kawamura, H. Kasano, T. Asahi, Y. Noda+ and H. Kimura+
Affiliation: Graduate School of Science and Engineering, Yamaguchi University,
Yamaguchi 753-8512, Japan
+Institute of Multidisciplinary Research for Advanced Materials,
Tohoku University, Sendai 980-8577, Japan
(Received May 15, 2006)
Abstract:
In order to understand the mechanism of the structural phase transition in CH3NH3PbBr3, neutron diffraction data from the single crystal is analyzed by the least-squares method and the maximum entropy method.
The disordered configuration of a methylammonium ion in a cage surrounded by eight PbBr6 octahedrons is identified unambiguously.
With comparing the low-temperature structure, the transition is characterized by the condensation of the rotational motion of the PbBr6 octahedron around the Pb-Br axis, which accompanies the partial ordering of the methylammonium ion to reduce the site symmetry.
Keywords: perovskite structure; disordered configuration; methylammonium; phase transition
* Corresponding author, e-mail: mashi@sci.yamaguchi-u.ac.jp
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