A novel ternary bismuthide, NaMgBi: Crystal and electronic structure and electrical properties

Takahiro Yamada, Naoki Matsuo, Masanori Enoki, Hisanori Yamane

研究成果: ジャーナルへの寄稿学術論文査読

3 被引用数 (Scopus)

抄録

A new ternary sodium magnesium bismuthide, NaMgBi, has been synthesized from the constituent metals, and its crystal structure was determined by single-crystal X-ray diffraction. NaMgBi crystallizes in a tetragonal PbFCl-type structure corresponding to the space group P4/nmm, where Z = 2, a = 4.7123(4) and c = 7.8158(7) Å. The structure is composed of layers formed by edge-sharing Bi tetrahedra centered with Mg stacked in the c-axis direction, and these layers sandwich the Na atoms. First-principles computations based on density functional theory calculations have verified that the most stable atomic configuration is the one in which the Na and Mg atoms occupy the 2a and 2c sites, respectively. The electrical resistivity measured for a sintered polycrystalline sample of NaMgBi with a relative density of 70% was found to gradually decrease from 868 to 26.4 mω cm upon increasing the temperature from 297 to 506 K, and the Seebeck coefficient decreased from 273 to 180 μV K-1 upon increasing the temperature from 298 to 496 K. Electronic structure calculations have revealed that NaMgBi must be a semiconductor with a small band gap of ∼0.1 eV.

本文言語英語
ページ(範囲)789-795
ページ数7
ジャーナルZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
76
10-12
DOI
出版ステータス出版済み - 2021 11月 1

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