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Jahn–Teller Lattice Distortions and Asymmetric Electron Density Distribution in the Structure of TmB12 Dodecaboride in the Temperature Range of 85–293 K

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Abstract

The structure of single-crystal dodecaboride TmB12, which possess metallic properties, has been studied by X-ray diffraction at nine temperatures in the range of 85–293 K. Jahn–Teller distortions of the cubic lattice are revealed. They are found to cause an asymmetric electron density distribution in crystal. Static components of atomic displacements are selected, and characteristic Einstein and Debye temperatures are determined for thulium and boron atoms, respectively. Temperature dependences of interatomic distances are obtained. The problem of localizing conduction electrons by means of X-ray diffraction analysis is stated.

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ACKNOWLEDGMENTS

We are grateful to N.E. Sluchanko for fruitful discussions and to V.N. Krasnorusskii for the help in sample preparation.

Experimental data were obtained using equipment of the Collective-Use Center of the Federal Scientific Research Centre “Crystallography and Photonics” of the Russian Academy of Sciences.

Funding

This study was supported by the Ministry of Science and Higher Education of the Russian Federation within the State assignment for the Federal Scientific Research Centre “Crystallography and Photonics” of the Russian Academy of Sciences in the part concerning the development of structural analysis technique. The investigation of the specific features of atomic displacements in TmB12 crystals was supported by the Russian Science Foundation (grant no. 17-12-01426).

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Authors and Affiliations

  1. Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

    A. P. Dudka, O. N. Khrykina & N. B. Bolotina

  2. Prokhorov General Physics Institute, Russian Academy of Sciences, 119991, Moscow, Russia

    A. P. Dudka & O. N. Khrykina

  3. Frantsevich Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 03142, Kyiv, Ukraine

    N. Yu. Shitsevalova

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  1. A. P. Dudka
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  2. O. N. Khrykina
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  3. N. B. Bolotina
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  4. N. Yu. Shitsevalova
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Correspondence to A. P. Dudka.

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Translated by Yu. Sin’kov

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Dudka, A.P., Khrykina, O.N., Bolotina, N.B. et al. Jahn–Teller Lattice Distortions and Asymmetric Electron Density Distribution in the Structure of TmB12 Dodecaboride in the Temperature Range of 85–293 K. Crystallogr. Rep. 64, 737–742 (2019). https://doi.org/10.1134/S1063774519050079

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  • DOI: https://doi.org/10.1134/S1063774519050079

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