This archive contains raw data for: Suppression of thermal conductivity without impeding electron mobility in n-type XNiSn half-Heusler thermoelectrics by S.A. Barczak, R.J. Quinn, J.E. Halpin, K. Domosud, R.I. Smith, A. R. Baker, E. Don, I. Forbes, K. Refson, D.A. MacLaren* and J.W.G. Bos* * dmaclaren@physics.org; * j.w.g.bos@hw.ac.uk Figure 1 & S1 ------------- The "SXRD" folder contains the I11 synchrotron X-ray diffraction datasets used for Figs. 1 and S1, which are given in two formats: *.gsas files suitable for use with GSAS software *.xye files, which are asci files of the diffraction patterns. Figure 2 & S3 – Images and spectral data are contained in the dataset 'TEM' --------------------------------------------------------------------------- Raw TEM data are recorded in Gatan's Digital Micrograph file format (details at the time of writing are advertised at: http://www.gatan.com/products/tem-analysis/gatan-microscopy-suite-software. This file format is also readable by open source software package HyperSpy (http://hyperspy.org/). All data was acquired using a JEOL ARMcFEG instrument at 200kV, equipped with a Gatan Quantum electron spectrometer for EELS measurements and a Bruker XFlash EDS detector for x-ray mapping. Spectrum imaging is performed by first collecting a dark field 'survey image' then acquiring data within a sub-region indicated within the survey image. For the datasets used here, two EELS spectra (low-loss and core loss) and dark field images from two detectors ('Gatan DF' and 'Gatan HAADF') are recorded; the file names generally indicate the nature of each subset of the data. Note that metadata within the DM3 files may not be accurate, particularly user-inputted details of the sample and 'session info.' STEM data are generally collected using a 40 micron condenser aperture with 'spot size 7,8 or 9' JEOL ARM configuration and a camera length of 20mm. Figure 3 & S4 – Images, EDS maps and EBSD orientation maps are contained in the dataset 'SEM_processed' ----------------------------------------------------------------------------------------------- The SEM data were recorded and processed in Bruker's ESPRIT and saved as TIFF images (for SEM images and EDS elemental maps) and *.ctf (Channel text files) for EBSD orientation maps. The *.ctf file format is ASCII and contains Euler angles for all positions mapped. *.CTF files are readable by open source software packages such as MTEX (https://mtex-toolbox.github.io/). For one sample, a Bruker's ESPRIT *.BCF file was also saved. This contains metadata, raw EBSD patterns, EDS spectra and SEM images and is readable by open source software package HyperSpy (http://hyperspy.org/). All data were acquired using a Thermo Fisher Scientific Helios Plasma Focused Ion Beam system (PFIB) system equipped with a FEG-SEM column and Bruker XFlash 60 mm2 EDX/Bruker eFlash FS EBSD detectors, operating at 20 kV and 22 nA. The raw SEM spectrum image used for figure 3 (>6GB) is contained within the file "SEM - Ti0.5Zr0.25Hf0.25NiCu0.00Sn - raw.bcf" Figures 4,5,6, 8, S5 & S6 ------------------------- The "Data Plots" folder contains the raw data for the manuscript figures 4,5,6 & 8 in the .oggu file format used by the software Origin by OriginLab (https://www.originlab.com). A viewer for these files is available free of charge for the Microsoft Windows and Apple OSX operating systems at http://www.originlab.com/viewer. Figure 7 --------- The "DFT" folder contains files pertinent to the DFT calculations summarised in Fig. 7: All of the DFT calculations for the electronic band structure were performed using the CASTEP package. Documentation, licensing and usage information can be found on the website: http://www.castep.org The electronic band structure unfolding required for the supercell calculations was performed using the bs_sc2pc code, which can is documented and can be found at: https://warwick.ac.uk/fac/sci/eng/staff/pb/bs_sc2pc/ Calculations were performed thanks to the resources provided by the SCARF cluster: https://www.scarf.rl.ac.uk/home The .bands file contains electronic eigenvalues for all k-points in a CASTEP job. The data in this file are used for band structure plotting and optics, DOS, and PDOS calculations. The .sc2pc files contain the spectral weights at every sampled energy interval for all k-points. Fig S2 ------ The "NPD" folder contains the Polaris neutron powder diffraction data (Fig S2), which are given in three formats: *.gsas files suitable for use with GSAS software *.-D.dat and *-TOF.dat, which are asci files for the individual detector banks of HRPD with x-units of d-spacing and time-of-flight, respectively. (https://www.isis.stfc.ac.uk/Pages/Polaris-technical-information.aspx) * *.nxs file for use with Mantid software (http://www.mantidproject.org/Main_Page)