TEMPERATURE DEPENDENCES OF THE PARAMETERS OF ATOMS IN THE CRYSTAL-STRUCTURE OF THE INTERMEDIATE-VALENCE SEMICONDUCTOR SMB6 - INVESTIGATION BY HIGH-RESOLUTION POWDER NEUTRON-DIFFRACTIONстатья
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Аннотация:The crystal structure of intermediate-valence (IV) samarium hexaboride has been studied on single-crystal double-isotope samples (SmB6)-Sm-154-B-11 by x-ray diffractometry at room temperature and by high-resolution powder neutron diffraction in the temperature range 23 K less-than-or-equal-to T less-than-or-equal-to 300 K. The x-ray experiment revealed the occurrence of vacancies at the boron site, larger thermal vibrations of the Sm atom than of La in the isostructural non-IV material LaB6 and an aspherical charge distribution around the Sm nucleus. The neutron diffraction experiment confirmed the anomalous temperature dependence of the lattice parameter and revealed both a peculiar temperature dependence of the anisotropic thermal vibrations of the boron atom and a temperature-dependent change in the ratio of the isotropic thermal parameters of the Sm and B atoms. Thermal vibrations of the Sm ion can be satisfactorily described by the Einstein model with characteristic temperature THETA(E) congruent-to 120 K within the whole temperature range. The data obtained are discussed in terms of the influence of the fluctuating valence of the Sm ion on the structural parameters of atoms.