Thallium selenate (Tl2SeO4) in a paraelastic phase by X-ray powder diffraction.
The structure of thallium selenate, Tl2SeO4, in a paraelastic phase (above 661 K) has been analysed by Rietveld analysis of the X-ray powder diffraction pattern. Atomic parameters based on the isomorphic K2SO4 crystal in the paraelastic phase were used as the starting model. The structure was determined in the hexagonal space group P6(3)/mmc, with a = 6.2916 (2) A and c = 8.1964 (2) A. From the Rietveld refinement it was found that two orientations are possible for the SeO4 tetrahedra, in which one of their apices points randomly up and down with respect to [001]. One Tl atom lies at the origin with 3m symmetry, the other Tl and one of the O atoms occupy sites with 3m symmetry, the Se atom is at a site with 6m2 symmetry and the remaining O atom is at a site with m symmetry. Furthermore, it was also found that the Tl atoms display anomalously large positional disorder along [001] in the paraelastic phase.
Matsuo
Yasumitsu
Y
Department of Applied Physics, Faculty of Science, Tokyo University of Science, Shinjuku-ku, Tokyo 162-8601, Japan. ymatsuo@rs.kagu-tus.ac.jp
Tokoyoda
Yoshihide
Y
Hatori
Junko
J
Komukae
Masaru
M
Ikehata
Seiichiro
S