Volume 119, Number 2, July 2017
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||26 September 2017|
Crystal structure, site selectivity, and electronic structure of layered chalcogenide LaOBiPbS3
1 Graduate School of Science and Engineering, Tokyo Metropolitan University - 1-1, Minami-osawa, Hachioji 192-0397, Japan
2 Departmet of Physical Science, Hiroshima University - 1-3-1 Kagamiyama, Higashihiroshima, Hiroshima 739-8526, Japan
3 Faculty of Engineering, Hokkaido University - Kita-13, Nishi-8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan
4 Institute of Materials Structure Science, KEK - Tokai 319-1106, Japan
5 National Institute of Advanced Industrial Science and Technology (AIST) - Tsukuba, Ibaraki 305-8568, Japan
6 Department of Physics, Osaka University - 1-1 Machikaneyama-cho, Toyonaka, Osaka 560-0043, Japan
Received: 27 July 2017
Accepted: 1 September 2017
We have investigated the crystal structure of LaOBiPbS3 using neutron diffraction and synchrotron X-ray diffraction. From structural refinements, we found that the two metal sites, occupied by Bi and Pb, were differently surrounded by the sulfur atoms. Calculated bond valence sum suggested that one metal site was nearly trivalent and the other was nearly divalent. Neutron diffraction also revealed site selectivity of Bi and Pb in the LaOBiPbS3 structure. These results suggested that the crystal structure of LaOBiPbS3 can be regarded as alternate stacks of the rock-salt–type Pb-rich sulfide layers and the LaOBiS2-type Bi-rich layers. From band calculations for an ideal (LaOBiS2)(PbS) system, we found that the S bands of the PbS layer were hybridized with the Bi bands of the BiS plane at around the Fermi energy, which resulted in the electronic characteristics different from that of LaOBiS2. Stacking the rock-salt type sulfide (chalcogenide) layers and the BiS2-based layered structure could be a new strategy to exploration of new BiS2-based layered compounds, exotic two-dimensional electronic states, or novel functionality.
PACS: 61.05.cp – X-ray diffraction / 61.05.F- – Neutron diffraction and scattering / 71.20.Ps – Other inorganic compounds
© EPLA, 2017
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