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Title: Bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}: New crystal structure type and electronic structure

Abstract

We report a combined experimental and computational study of the crystal structure and electronic properties of bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}, known for its visible light photocatalytic activity. The crystal structure has been solved from laboratory powder X-ray diffraction data using the repeated minimisations from random starting values method. BiZn{sub 2}VO{sub 6} adopts a new structure type, based on the following building blocks: corner- and edge-sharing ZnO{sub 4} tetrahedra, ZnO{sub 6} octahedra and VO{sub 4} tetrahedra, and Bi{sub 2}O{sub 12} dimers. It is the only known member of the BiM{sub 2}AO{sub 6} (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family which does not appear to be structurally closely related to others. The electronic structure of BiZn{sub 2}VO{sub 6}, calculated by DFT methods, shows that it is an indirect gap semiconductor with a calculated band gap of 1.6 eV, which compares favourably to the experimentally measured value of 2.4 eV. - Graphical abstract: The crystal structure of BiZn{sub 2}VO{sub 6}, a new structure type in the BiM{sub 2}AO{sub 6} (M=Mg, Ca, Cd, Cu, Pb, Mn, Zn; A=V, P, As) family. - Highlights: • Structure solution from PXRD data by repeated minimisations from random starting values. • Newmore » structure type in the BiM{sub 2}AO{sub 6} (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family. • Electronic structure calculation.« less

Authors:
 [1];  [2]; ; ;  [1];  [1]
  1. Department of Chemistry, Durham University, South Road, Durham DH1 3LE (United Kingdom)
  2. (Brazil)
Publication Date:
OSTI Identifier:
22443534
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 222; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BISMUTH; CRYSTAL STRUCTURE; DIMERS; ELECTRONIC STRUCTURE; PHOTOCATALYSIS; POWDERS; VANADATES; X-RAY DIFFRACTION; ZINC; ZINC OXIDES

Citation Formats

Eliziario Nunes, Sayonara, Department of Materials Engineering, Federal University of São Carlos, 13565-905 São Carlos, SP, Wang, Chun-Hai, So, Karwei, Evans, John S.O., and Evans, Ivana Radosavljević, E-mail: ivana.radosavljevic@durham.ac.uk. Bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}: New crystal structure type and electronic structure. United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2014.10.036.
Eliziario Nunes, Sayonara, Department of Materials Engineering, Federal University of São Carlos, 13565-905 São Carlos, SP, Wang, Chun-Hai, So, Karwei, Evans, John S.O., & Evans, Ivana Radosavljević, E-mail: ivana.radosavljevic@durham.ac.uk. Bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}: New crystal structure type and electronic structure. United States. doi:10.1016/J.JSSC.2014.10.036.
Eliziario Nunes, Sayonara, Department of Materials Engineering, Federal University of São Carlos, 13565-905 São Carlos, SP, Wang, Chun-Hai, So, Karwei, Evans, John S.O., and Evans, Ivana Radosavljević, E-mail: ivana.radosavljevic@durham.ac.uk. Sun . "Bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}: New crystal structure type and electronic structure". United States. doi:10.1016/J.JSSC.2014.10.036.
@article{osti_22443534,
title = {Bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}: New crystal structure type and electronic structure},
author = {Eliziario Nunes, Sayonara and Department of Materials Engineering, Federal University of São Carlos, 13565-905 São Carlos, SP and Wang, Chun-Hai and So, Karwei and Evans, John S.O. and Evans, Ivana Radosavljević, E-mail: ivana.radosavljevic@durham.ac.uk},
abstractNote = {We report a combined experimental and computational study of the crystal structure and electronic properties of bismuth zinc vanadate, BiZn{sub 2}VO{sub 6}, known for its visible light photocatalytic activity. The crystal structure has been solved from laboratory powder X-ray diffraction data using the repeated minimisations from random starting values method. BiZn{sub 2}VO{sub 6} adopts a new structure type, based on the following building blocks: corner- and edge-sharing ZnO{sub 4} tetrahedra, ZnO{sub 6} octahedra and VO{sub 4} tetrahedra, and Bi{sub 2}O{sub 12} dimers. It is the only known member of the BiM{sub 2}AO{sub 6} (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family which does not appear to be structurally closely related to others. The electronic structure of BiZn{sub 2}VO{sub 6}, calculated by DFT methods, shows that it is an indirect gap semiconductor with a calculated band gap of 1.6 eV, which compares favourably to the experimentally measured value of 2.4 eV. - Graphical abstract: The crystal structure of BiZn{sub 2}VO{sub 6}, a new structure type in the BiM{sub 2}AO{sub 6} (M=Mg, Ca, Cd, Cu, Pb, Mn, Zn; A=V, P, As) family. - Highlights: • Structure solution from PXRD data by repeated minimisations from random starting values. • New structure type in the BiM{sub 2}AO{sub 6} (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family. • Electronic structure calculation.},
doi = {10.1016/J.JSSC.2014.10.036},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 222,
place = {United States},
year = {Sun Feb 15 00:00:00 EST 2015},
month = {Sun Feb 15 00:00:00 EST 2015}
}