X-ray structure determination of the monoclinic (121 K) and orthorhombic (85 K) phases of langbeinite-type dithallium dicadmium sulfate

Abstract

The structures of the monoclinic and the orthorhombic phases of type I langbeinite Tl2Cd2(SO4)3 have been determined at 121 and 85 K, respectively, by X-ray diffraction. A precise analysis of these structures shows the existence of some differences compared to langbeinites of type II. The monoclinic structure differs very little from the high-temperature cubic structure and the distortion relating the monoclinic structure to the cubic one is very small. SO4 tetrahedra seem to rotate under orthorhombic symmetry in the monoclinic phase. A symmetry distortion analysis of the ferroelectric monoclinic distortion discloses the importance of the secondary modes with orthorhombic symmetry, especially for the O atoms of the SO4 groups.