Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution
Accepted 10-Mar-2016
Journal: Inorganic Chemistry
The acronym for the configurations is:
"% of columns with substitution" - "column number" - "fraction of substitution in each column"
50_COL1_1 and 50_COL3_1
have fully substituted sites in columns types 1 and 3 respectively but only 50% of the columns are substituted.
100_COL2_1
has 100% Ba substitution in columns type 2 and 100% of columns were fully substituted;
this is because the unit cell only contains half the number of columns type 2 compared to columns types 1 and 3.
100_COL1_05 and 100_COL3_05
have Ba substitution in 100% of columns type 1 and 3 respectively but only 50% of substitution in each column;
substitution was performed such that Ba ions were placed to minimize Coulombic interactions.
all calcualtions are performed using the VASP code (vienna ab initio simulation package).
all information needed to reproduce the data can be found in the vasprun.xml files for each structure.
Cite this dataset as:
Molinari, M.,
Baran, J.,
Parker, S.,
2016.
Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution.
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00174.
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Data
data.zip
application/zip (13MB)
Creators
Marco Molinari
University of Bath
Jakub Baran
University of Bath
Stephen Parker
University of Bath
Contributors
University of Bath
Rights Holder
Documentation Files
readme-pure.txt
text/plain (962B)
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Energy Materials: Computational Solutions
EP/K016288/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
EP/I03601X/1
Publication details
Publication date: 2016
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00174
URL for this record: https://researchdata.bath.ac.uk/id/eprint/174
Related papers and books
Azough, F., Cernik, R. J., Schaffer, B., Kepaptsoglou, D., Ramasse, Q. M., Bigatti, M., Ali, A., MacLaren, I., Barthel, J., Molinari, M., Baran, J. D., Parker, S. C., and Freer, R., 2016. Tungsten Bronze Barium Neodymium Titanate (Ba6–3nNd8+2nTi18O54): An Intrinsic Nanostructured Material and Its Defect Distribution. Inorganic Chemistry, 55(7), 3338-3350. Available from: https://doi.org/10.1021/acs.inorgchem.5b02594.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Stephen Parker
Faculty of Science
Chemistry
