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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
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
Corresponding
E-mail address:

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.

Type
Technical Article
Copyright
Copyright © International Centre for Diffraction Data 2019 

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