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

  • Marco Molinari (Creator)
  • Jakub Baran (Creator)
  • Steve Parker (Creator)



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.

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.
Date made available2016
PublisherUniversity of Bath

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