Niobium oxyiodide cluster compounds Li3Nb7O5I15 and Nb8O5I17(NbI5) with expanding cluster architectures and multicentre Nb–Nb bonding - supplementary data

These are supplementary computational data to the linked publication, which is included as a PDF. The data include input and output files of density functional theory (DFT) calculations of the electronic band strcture of Li3Nb7O5I15. File extensions: .abi - Input file for the Abinit DFT software package. .xml - Pseudopotential file, used as additional input for DFT calculations. .nc - NetCDF file containing the electronic band structure. .xsf - XCrySDen structure file containing the electron density (DEN) and electron localization function (ELF). .m - MATLAB script for plotting of the electronic band structure. .abi, .xml, .xsf and .m files can be viewed in a standard text editor. Data within the .nc file can be extracted using NetCDF (v. 4, www.unidata.ucar.edu/software/netcdf). The DFT calculation can be replicated using the .abi and .xml files and the Abinit software package (v. 10, www.abinit.org). The electronic band structure can be visualized using the included MATLAB script (v. 2024b, www.mathworks.com/products/matlab.html). The electronic density and localization function can be visualized by opening the .xsf files in VESTA (v. 3, jp-minerals.org/vesta/en/).