Single-crystal oxoborate (Pb3O)2(BO3)2WO4: Growth and characterization |
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| Authors: | Ali Hussain Reshak Xuean Chen S Auluck H Kamarudin |
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| Affiliation: | 1. School of Complex Systems, FFPW, CENAKVA-South Bohemia University CB, Nove Hrady 37333, Czech Republic;2. School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia;3. College of Materials Science and Engineering, Beijing University of Technology, Ping Le Yuan 100, Beijing 100124, PR China;4. National Physical Laboratory, Dr. K S Krishnan Marg, New Delhi 110012, India;1. Key Laboratory of Coherent Light and Atomic and Molecular Spectroscopy of Ministry of Education and College of Physics, Jilin University, 2699, Qian-Jin Road, Changchun 130012, China;2. Aviation University of Air Force, 2222, Nanhu Road, Changchun 130022, China;3. State Key Laboratory of Laser Interaction with Matter, Changchun Institute of Optics, Fine Mechanics and Physics of CAS, 3888 Dongnanhu Road, Changchun 130033, China;4. Laboratory of Geosphere-Biosphere Interactions, Institute of Monitoring of Climatic and Ecological Systems SB RAS, 10/3 Akademicheskii Av., Tomsk 634055, Russia;5. Laboratory of Advanced Materials and Technologies, Siberian Physical-Technical Institute of Tomsk State University, 1 Novosobornaya Sq., Tomsk 634050, Russia;6. Laboratory of Crystal Growth, Institute of Geology and Mineralogy of SB RAS, 3, Koptyug Avenue, Novosibirsk 630090, Russia;7. Novosibirsk State University, 2, Pirogov Str., Novosibirsk 630090, Russia;1. Faculty of Technical Physics, Poznan University of Technology, Nieszawska 13 A, 60-965 Poznan, Poland;2. Institute of Applied Physics, Military University of Technology, Kaliskiego 2, 00-908 Warsaw, Poland;3. Institute of Optoelectronics, Military University of Technology, Kaliskiego 2, 00-908 Warsaw, Poland;1. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;2. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia |
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| Abstract: | An oxoborate, (Pb3O)2(BO3)2WO4, has been prepared by solid-state reaction methods below 620 °C. Single-crystal XRD analysis shows that it crystallizes in the orthorhombic group Cmcm with a = 18.480(4) Å, b = 6.3567(13) Å, c = 11.672(2) Å, Z = 4. The crystal structure is composed of one-dimensional 1/∞ Pb3O]4+ chains formed by corner-sharing OPb4 tetrahedra. BO3 and WO4 groups are located around the chains to hold them together via Pb O bonds. The IR spectra further confirmed the presence of BO3 groups. Furthermore we have performed theoretical calculations by employing the all-electron full potential linearized augmented plane wave (FP-LAPW) method to solve the Kohn Sham equations. Starting from our XRD data we have optimized the atomic positions by minimizing the forces. These are used to calculate the electronic band structure, the atomic site-decomposed density of states, electron charge density and the chemical bonding features. The calculated electronic band structure and densities of states suggest that this oxoborate possesses a wide energy band gap. The valence band maxima and the conduction band minima are located at Y point in the Brillouin zone resulting in a direct energy band gap of 2.3 eV using the local density approximation and 2.6 eV for the Engel–Vosko generalized gradient approximation. This compares well with our experimentally measured energy band gap of 2.9 eV. From our calculated electron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions are observed between Pb and O, B and O and W and O atoms. |
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