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.

收稿日期：2016年3月10日；期刊：《无机化学》（Inorganic Chemistry）。
该构型的缩写规则为：“取代柱占比” - “柱类型编号” - “单柱取代比例”。
50_COL1_1与50_COL3_1分别在柱类型1和柱类型3中实现了位点完全取代，但仅50%的柱发生了取代。
100_COL2_1的柱类型2中Ba离子取代率达100%，且所有柱均完成完全取代；这是由于该晶胞内柱类型2的数量仅为柱类型1与柱类型3的一半。
100_COL1_05与100_COL3_05分别在柱类型1和柱类型3的全部柱中发生Ba取代，但单柱的取代比例仅为50%；取代过程中通过排布Ba离子以最小化库仑相互作用。
所有计算均采用VASP（维也纳从头算模拟包，Vienna Ab Initio Simulation Package）完成。
复现该数据集所需的全部信息，均可从每个结构对应的vasprun.xml文件中获取。