A new non-stoichiometric quaternary sulfide Ba3.14(4)Sn0.61(1)Bi2.39(1)S8: Synthesis, crystal structure, physical properties, and electronic structure

Malladi, Sairam K and Niranjan, Manish K and Prakash, J. and et al, . (2022) A new non-stoichiometric quaternary sulfide Ba3.14(4)Sn0.61(1)Bi2.39(1)S8: Synthesis, crystal structure, physical properties, and electronic structure. Journal of Solid State Chemistry, 308. pp. 1-10. ISSN 0022-4596

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We report the syntheses of single crystals and polycrystalline phase of a new quaternary sulfide, Ba3.14(4)Sn0.61(1)Bi2.39(1)S8, by the high-temperature sealed tube method. A single-crystal X-ray diffraction study established that the title compound is non-stoichiometric and crystallizes in the orthorhombic D2h16-Pnma space group with cell parameters of a ​= ​12.4479(7) Å, b ​= ​4.3140(2) Å, c ​= ​28.7860(17) Å, and Z ​= ​4. The crystal structure is composed of infinite chains of ∞1[Sn(1)0.61Bi(1)0.39S3]2.39− and ∞1[Bi(2)Bi(3)S5]4− stripes, which are separated by Ba2+ cations. The optical absorption study of the polycrystalline Ba3.2Sn0.6Bi2.4S8 sample showed a direct bandgap of 1.4(1) eV, indicating the semiconducting nature. The thermal conductivity study showed that polycrystalline Ba3.2Sn0.6Bi2.4S8 has an extremely low thermal conductivity of ∼0.30 ​W/mK at 773 ​K. The first-principles theoretical studies of electronic structure and nature of chemical bonding in Ba3Sn0.62Bi2.38S8 are performed within the framework of DFT. © 2022 Elsevier Inc.

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IITH Creators:
IITH CreatorsORCiD
Malladi, Sairam Khttps://orcid.org/0000-0002-0322-8137
Niranjan, Manish Khttps://orcid.org/0000-0002-4417-5107
Prakash, J.https://orcid.org/0000-0002-4078-9662
Item Type: Article
Additional Information: JP thanks DST-SERB, Government of India for the financial support under the early career research (ECR) award (Grant number: ECR/2017/000822), and IIT Hyderabad for seed grant and research facilities. SJ and GP thank MOE and IIT Hyderabad for the research fellowships. The authors also gratefully acknowledge DST-FIST (SR/FST/ETI-421/2016) for the SEM-EDS facility and DST-FIST(SR/FST/PSI-215/2016) for computational resources used in this work.
Uncontrolled Keywords: Crystal structure; Electronic structure calculations; Optical bandgap; Single-crystal X-ray diffraction; Solid-state synthesis; Thermal conductivity
Subjects: Others > Metallurgy Metallurgical Engineering
Materials Engineering > Materials engineering
Divisions: Department of Chemistry
Department of Material Science Engineering
Department of Physics
Depositing User: . LibTrainee 2021
Date Deposited: 22 Jul 2022 09:16
Last Modified: 22 Jul 2022 09:16
URI: http://raiith.iith.ac.in/id/eprint/9519
Publisher URL: http://doi.org/10.1016/j.jssc.2022.122914
OA policy: https://v2.sherpa.ac.uk/id/publication/12838
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