TY - JOUR
T1 - A novel ternary bismuthide, NaMgBi
T2 - Crystal and electronic structure and electrical properties
AU - Yamada, Takahiro
AU - Matsuo, Naoki
AU - Enoki, Masanori
AU - Yamane, Hisanori
N1 - Funding Information:
Research funding: This research was financially supported by JSPS KAKENHI Grants (20H02820 and 19H02794).
Publisher Copyright:
© 2021 Walter de Gruyter GmbH, Berlin/Boston.
PY - 2021/11/1
Y1 - 2021/11/1
N2 - 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.
AB - 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.
KW - Zintl phase
KW - bismuthide
KW - crystal structure
KW - electronic structure calculations
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U2 - 10.1515/znb-2021-0130
DO - 10.1515/znb-2021-0130
M3 - Article
AN - SCOPUS:85117151018
VL - 76
SP - 789
EP - 795
JO - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
JF - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
SN - 0932-0776
IS - 10-12
ER -