Synthesis, crystal structure, optical absorption study, and electronic structure of Cs3FeCl5

Jana, Subhendu and Panigrahi, Gopabandhu and Bhattacharjee, Pinaki Prasad and et al, . (2020) Synthesis, crystal structure, optical absorption study, and electronic structure of Cs3FeCl5. Solid State Sciences, 100 (106064). pp. 1-6. ISSN 1293-2558 (In Press)

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The single crystals of Cs3FeCl5 were synthesized at 973 K using the sealed tube solid-state molten flux method using CsCl as a reactive flux. The polycrystalline sample of Cs3FeCl5 was obtained by the stoichiometric reaction of CsCl and FeCl2 powders at 823 K by the sealed tube solid-state method. The crystal structure of Cs3FeCl5 was determined by single-crystal X-ray diffraction study at 298 (2) K. This ternary halide crystallizes in the body-centered tetragonal crystal system in I4/mcm space group with cell constants of a = b = 9.279 (1) Å and c = 14.824 (3) Å with four formula units per cell. The asymmetric unit of Cs3FeCl5 contains five crystallographically independent atomic sites: Cs1 (site symmetry: m.2 m), Cs2 (422), Fe1 (4¯2 m), Cl1 (..m), and Cl2 (4/m..). The structure of Cs3FeCl5 consists of isolated distorted FeCl42− units that are separated by the Cs+ cations. Charge balance in this closed-shell compound can be achieved by 3 × Cs+, 1 × Fe2+, and 5 × Cl−. Bond valence sum (BVS) calculation also support this assignment of formal oxidation states of elements in Cs3FeCl5 structure. The electronic structure calculation for Cs3FeCl5 performed within density functional theoretical framework predicts a band gap of 3.5 eV, which is in good agreement with the experimental band gap of 3.71 (2) eV, that was estimated from the UV–vis absorption edge study of polycrystalline Cs3FeCl5.

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IITH Creators:
IITH CreatorsORCiD
Bhattacharjee, Pinaki Prasad
Niranjan, Manish KUNSPECIFIED
Item Type: Article
Additional Information: JP thanks DST-SERB, Government of India for the financial support under early career research (ECR) award (Grant number: ECR/2017/000822) and IIT Hyderabad for seed grant and research facilities. SJ and GP thank MHRD, IIT Hyderabad for the research fellowships. MI thanks DST India for the research fellowship. The authors also gratefully acknowledge DST-FIST (SR/FST/ETI-421/2016) for the SEM-EDS facility used in this work.
Uncontrolled Keywords: Band gap; Crystal structure; Electronic structure; Molten-flux method; Optical absorption
Subjects: Others > Metallurgy Metallurgical Engineering
Materials Engineering > Materials engineering
Divisions: Department of Chemistry
Department of Material Science Engineering
Department of Physics
Depositing User: Team Library
Date Deposited: 20 Nov 2019 04:23
Last Modified: 22 Nov 2022 09:10
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