Structure of morpholinium tribromoplumbate CHONHPbBr studied using single-crystal neutron diffraction

Kawasaki, Takuro   ; Takahashi, Miwako*; Ohara, Takashi*   ; Tanaka, Ichiro*; Kusaka, Katsuhiro*; Hosoya, Takaaki*; Yamada, Taro*; Kurihara, Kazuo

The structure of inorganic-organic perovskite morpholinium tribromoplumbate CHONHPbBr has been studied using single-crystal neutron diffraction with the time-of-flight Laue technique. Nuclear positions and anisotropic atomic displacement parameters of all the atoms are determined with high accuracy. The accuracy of bond lengths and angles in the organic part was almost one digit higher than that of X-ray data, showing the advantage of the neutron Laue technique for the structural study of the present system. The blue-shift in the band gap owing to the distortion in the inorganic octahedra is found in the optical diffuse reflection spectrum and in the electron density of state calculated by ab-initio band calculation.