Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution

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.

Subjects:

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. University of Bath. https://doi.org/10.15125/BATH-00174.

Export

Data

data.zip
application/zip (13MB)

Creators

Marco Molinari
University of Bath

Jakub Baran
University of Bath

Stephen Parker
University of Bath

Documentation Files

readme-pure.txt
text/plain (962B)

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Energy Materials: Computational Solutions
EP/K016288/1

Engineering and Physical Sciences Research Council (EPSRC)
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

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Stephen Parker

Departments:

Faculty of Science
Chemistry