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Structural and optical properties of Ba3(Nb6−xTax)Si4O26 (x = 0.6, 1.8, 3.0, 4.2, 5.4)

Published online by Cambridge University Press:  23 September 2019

W. Wong-Ng Open the ORCID record for W. Wong-Ng [Opens in a new window] ,
G. Y. Liu Open the ORCID record for G. Y. Liu [Opens in a new window] ,
W. F. Liu ,
Y. Q. Yang ,
S. Y. Wang ,
Y. C. Lan ,
D. A. Windover  and
J. A. Kaduk Open the ORCID record for J. A. Kaduk [Opens in a new window]
W. Wong-Ng
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
G. Y. Liu*
Affiliation:
State Key Laboratory of Geological Processes and Mineral Resources, and Institute of Earth Sciences, China University of Geosciences, Beijing 100083, China
W. F. Liu
Affiliation:
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science, Tianjin University, Tianjin 300072, China
Y. Q. Yang
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA Material School of Science and Engineering, JiangXi University of Science and Technology, GanZhou 341000, China
S. Y. Wang
Affiliation:
College of Physics and Material Science, Tianjin Normal University, Tianjin 300074, China
Y. C. Lan
Affiliation:
Department of Physics and Engineering Physics, Morgan State University, Baltimore, MD 21251, USA
D. A. Windover
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
J. A. Kaduk
Affiliation:
Department of Chemistry, Illinois Institute of Technology, Chicago, IL 60616, USA Department of Physics, North Central College, Naperville, IL 60540, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: guangyaoliu@hotmail.com
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Abstract

Structure and optical properties have been successfully determined for a series of niobium- and tantalum-containing layered alkaline-earth silicate compounds, Ba3(Nb6−xTax)Si4O26 (x = 0.6, 1.8, 3.0, 4.2, 5.4). The structure of this solid solution was found to be hexagonal P-62m (No. 189), with Z = 1. With x increases from 0.6 to 5.4, the lattice parameter a increases from 8.98804(8) to 9.00565(9) Å and c decreases from 7.83721(10) to 7.75212(12) Å. As a result, the volume decreases from 548.304(11) to 544.479(14) Å3. The (Nb/Ta)O6 distorted octahedra form continuous chains along the c-axis. These (Nb/Ta)O6 chains are in turn linked with the Si2O7 groups to form distorted pentagonal channels in which Ba ions were found. These Ba2+ ions have full occupancy and a 13-fold coordination environment with neighboring oxygen sites. Another salient feature of the structure is the linear Si–O–Si chains. When x in Ba3(Nb6−xTax)Si4O26 increases, the bond valence sum (BVS) values of the Ba sites increase slightly (2.09–2.20), indicating the size of the cage becoming progressively smaller (over-bonding). While SiO cages are also slightly smaller than ideal (BVS range from 4.16 to 4.19), the (Nb/Ta)O6 octahedral cages are slightly larger than ideal (BVS range from 4.87 to 4.90), giving rise to an under-bonding situation. The bandgaps of the solid solution members were measured between 3.39 and 3.59 eV, and the x = 3.0 member was modeled by density functional theory techniques to be 3.07 eV. The bandgaps of these materials indicate that they are potential candidates for ultraviolet photocatalyst.

Keywords

Ba3(Nb6−xTax)Si4O26 (x = 0.6, 1.8, 3.0, 4.2, 5.4)X-ray powder reference diffraction patternsphotocatalysts
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 4 , December 2019 , pp. 331 - 338
Copyright
Copyright © International Centre for Diffraction Data 2019 

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References

Anike, J., Derbushi, R., Wong-Ng, W., Liu, W., King, N., Wang, S., Kaduk, J. A., and Lan, Y. (2019). “Crystallographic and band gap measurements of Ba(Co1−xZnx)SiO4 (x = 0.2, 0.4, 0.6, 0.8),” Powder Diffr. 34, 242–250.10.1017/S0885715619000447Google Scholar
Blaha, P., Schwarz, K., Sorantin, P., and Trickey, S. B. (1990). “Full-potential, linearized augmented plane-wave programs for crystalline systems,” Comput. Phys. Commun. 59, 399–415.10.1016/0010-4655(90)90187-6Google Scholar
Blasse, G. (1980). “The luminescence of closed-shell transition-metal complexes: new development,” Struct. Bond. 42, 1–41.10.1007/3-540-10395-3_1Google Scholar
Blasse, G., Dirksen, G. J., Hazenkamp, M. F., Verbaere, A., and Oyetloa, S. (1989). “A luminescent and a non-luminescent modification of cesium phosphatoniobate,” Eur. J. Solid State Inorg. Chem. 26, 497–503.Google Scholar
Blasse, G., Dirksen, G. J., Crosnier, M. P., and Pitfard, Y. (1991). “Luminescence of siliconiobates,” Eur. J. Solid State Inorg. Chem. 28, 425–429.Google Scholar
Blasse, G., Dirksen, G. J., Crosnier, M. P., and Pitfard, Y. (1992). “The luminescence of K2(NbO)2Si4O12,” J. Alloy. Compd. 189, 259–261.10.1016/0925-8388(92)90717-NGoogle Scholar
Brese, N. E. and O'Keeffe, M. (1991). “Bond-valence parameters for solids,” Acta Crystallogr. B. 47, 192–197.10.1107/S0108768190011041Google Scholar
Brown, I. D. and Altermatt, D. (1985). “Bond-valence parameters obtained from a systematic analysis of the inorganic crystal-structure database,” Acta Crystallogr. B. 41, 244–247.10.1107/S0108768185002063Google Scholar
Choisnet, J., Nguyen, N., Groult, D., and Raveau, B. (1976). “De nouveaux oxydes a reseau forme d'octaedres NbO6 (TaO6) et de groupes Si2O7: les phases A3Ta6Si4O26 (A = Ba, Sr) et K6M6Si4O26 (M = Nb, Ta),” Mat. Res. Bull. 11, 887–894.10.1016/0025-5408(76)90160-4Google Scholar
Crosnier, M. P., Guyomard, D., Verbaere, A., Pitffard, Y., and Tournoux, M. (1992). “The potassium niobyl cyclotetrasilicate K2(NbO)2Si4O12,” J. Solid State Chem. 98, 128–132.10.1016/0022-4596(92)90077-9Google Scholar
Cruickshank, D. W. J. (1961). “The role of 3d-orbitals in π -bonds between (a) silicon, phosphorous, sulphur or chlorine and (b) oxygen or nitrogen,” J. Chem. Soc., 5486–5504.10.1039/JR9610005486Google Scholar
Cruickshank, D. W. J., Lynton, H., and Barclay, G. A. (1962). “A reinvestigation of the crystal structure of thortveitite Sc2Si2O7,” Acta Cryst. 15, 491–498.10.1107/S0365110X62001206Google Scholar
Elk (2019). Elk is an all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network. The code is freely available under the GNU General Public License (vs. 5.2.14; June 21, 2019).Google Scholar
Finger, L. W., Cox, D. E., and Jephcoat, A. P. (1994). “A Correction for powder diffraction peak asymmetry due to axial divergence,” J. Appl. Cryst. 27, 892–900.10.1107/S0021889894004218Google Scholar
Hazenkamp, M. F. and Blasse, G. (1993). “Can luminescence spectroscopy contribute to the elucidation of surface species,” Res. Chem. Intermediat. 19, 343–354.10.1163/156856793X00154Google Scholar
Hazenkamp, M. F., van Duijneveldt, F. B., and Blasse, G. (1993). “Theoretical-study on the intensities of charge-transfer type transitions in VO4(3−) and VOF3,” Chem. Phys. 169, 55–63.10.1016/0301-0104(93)80040-GGoogle Scholar
International Centre for Diffraction Data (2019). PDF-4+2019 (Database), edited by Dr. Soorya Kabekkodu, International Centre for Diffraction Data, Newtown Square, PA, USA.Google Scholar
Larson, A. C. and von Dreele, R. B. (2004). “General Structure Analysis System (GSAS),” Los Alamos National Laboratory Report LAUR 86-748, Los Alamos, USA.Google Scholar
Launay, S., Mahé, P., and Quarton, M. (1974). “Synthesis and crystal data for K3Nb3O6Si2O7,” Powder Diffr. 9(2), 96–97.10.1017/S0885715600014032Google Scholar
Lou, Z., Huang, B., Wang, Z., Ma, X., Zhang, R., Zhang, X., Qin, X., Dai, Y., and Whangbo, M.-H. (2014). “Ag6Si2O7: a silicate photocatalyst for the visible region,” Chem. Mater. 26, 3873–3875.10.1021/cm500657nGoogle Scholar
McMurdie, H. F., Morris, M. C., Evans, E. H., Paretzkin, B., Wong-Ng, W., Ettlinger, L., and Hubbard, C. R. (1986). “JCPDS—International centre for diffraction data task group on cell parameter refinement,” Powder Diffr. 1(2), 66–76.Google Scholar
Neatu, S., Puche, M., Fornes, V., and Garcia, H. (2014). “Cobalt-containing layered or zeolitic silicates as photocatalysts for hydrogen generation,” Chem. Commun. 50, 14643–14646.10.1039/C4CC05931JGoogle Scholar
Paranthaman, M. P., Wong-Ng, W., and Bhattacharya, R. N. (2015). Springer Series in Materials Science 218, Semiconductor Materials for Solar Photovoltaic Cells (Springer, New York).Google Scholar
Perdew, J. P. (1986). “Density functional theory and the band gap problem,” Int. J. Quantum Chem. Quantum Chem. Symp. 19, 497–523.Google Scholar
Perdew, J., Burke, K., and Ernzerhof, M. (1996). “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868.10.1103/PhysRevLett.77.3865Google Scholar
Qasrawi, A. F. (2005). “Refractive index, band gap and oscillator parameters of amorphous GaSe thin films,” Cryst. Res. Technol. 40(6), 610–614.10.1002/crat.200410391Google Scholar
Rietveld, H. M. (1969). “A profile refinement method for nuclear and magnetic structures,” J. Appl. Cryst. 2, 65–71.10.1107/S0021889869006558Google Scholar
Shannon, R. D. (1976). “Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides,” Acta Crystallogr. A. 32, 751–767.10.1107/S0567739476001551Google Scholar
Shannon, J. and Katz, L. (1970). “The structure of barium silicon niobium oxide, Ba3Si4Nb6O26: a compound with linear silicon–oxygen–silicon groups,” Acta Cryst. B. 26, 105–109.10.1107/S0567740870002029Google Scholar
Solovyev, I. V., Dederichs, P. H., and Anisimov, V. I. (1994). “Corrected atomic limit in the local-density approximation and the electronic-structure of d-impurities in Rb,” Phys. Rev. B. 50, 16861–16871.10.1103/PhysRevB.50.16861Google Scholar
Stephens, P. W. (1999). “Phenomenological model of anisotropic peak broadening in powder diffraction,” J. Appl. Cryst. 32, 281–289.10.1107/S0021889898006001Google Scholar
Tauc, J., Grigorovici, R., and Vancu, A. (1966). “Optical properties and electronic structure of amorphous germanium,” Phys. Status Solidi B. 15, 627–637.Google Scholar
Thompson, P., Cox, D. E., and Hastings, J. B. (1987). “Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al2O3,” J. Appl. Cryst. 20, 79–83.10.1107/S0021889887087090Google Scholar
Yuan, X. and Cormack, A. N. (2003). “Si–O–Si bond angle and torsion angle distribution in vitreous silica and sodium silicate glasses,” J. Non-Crystalline Solids. 319(1–2), 31–43.10.1016/S0022-3093(02)01960-9Google Scholar
Zoltai, T. and Buerger, M. J. (1959). “The crystal structure of coesite, the dense, high-pressure form of silica,” Z. Kristallogr. 111, 129–141.10.1524/zkri.1959.111.1-6.129Google Scholar
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