This readme.txt file was generated on 20231103 by Yi Zhang Recommended citation for the data: Zhang, Yi; Tutt, Fred; Evans, Guy N; Sharma, Prachi; Haugstad, Greg; Kaiser, Ben; Ramberger, Justin; Bayliff, Samuel; Tao, Yu; Manno, Mike; Garcia-Barriocanal, Javier; Chaturvedi, Vipul; Fernandes, Rafael M; Birol, Turan; Seyfried Jr, William E; Leighton, Chris. (2023). Data for Crystal-Chemical Origins of the Ultrahigh Conductivity of Metallic Delafossites. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/0k3v-jj67. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Data for Crystal-Chemical Origins of the Ultrahigh Conductivity of Metallic Delafossites 2. Author Information Principal Investigator Contact Information Name: Chris Leighton Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: leighton@umn.edu Associate or Co-investigator Contact Information Name: Yi Zhang Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: zhan5882@umn.edu Associate or Co-investigator Contact Information Name: Fred Tutt Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: tutt0100@umn.edu Associate or Co-investigator Contact Information Name: Guy N. Evans Institution: Department of Earth and Environmental Sciences, University of Minnesota Address: 116 Church St SE, Minneapolis MN 55455 Email: gevans@umn.edu Associate or Co-investigator Contact Information Name: Prachi Sharma Institution: School of Physics and Astronomy, University of Minnesota Address: 116 Church St SE, Minneapolis MN 55455 Email: psharma@umn.edu Associate or Co-investigator Contact Information Name: Greg Haugstad Institution: Characterization Facility, University of Minnesota Address: 100 Union Street SE, Minneapolis, MN 55455 Email: haugs001@umn.edu Associate or Co-investigator Contact Information Name: Ben Kaiser Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: kaise375@umn.edu Associate or Co-investigator Contact Information Name: Justin Ramberger Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: rambe070@umn.edu Associate or Co-investigator Contact Information Name: Samuel Bayliff Institution: School of Physics and Astronomy, University of Minnesota Address: 116 Church St SE, Minneapolis MN 55455 Email: bayli019@umn.edu Associate or Co-investigator Contact Information Name: Yu Tao Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: tao00125@umn.edu Associate or Co-investigator Contact Information Name: Mike Manno Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: manno005@umn.edu Associate or Co-investigator Contact Information Name: Javier Garcia-Barriocanal Institution: Characterization Facility, University of Minnesota Address: 100 Union Street SE, Minneapolis, MN 55455 Email: javigb@umn.edu Associate or Co-investigator Contact Information Name: Vipul Chaturvedi Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: chatu013@umn.edu Associate or Co-investigator Contact Information Name: Rafael M. Fernandes Institution: School of Physics and Astronomy, University of Minnesota Address: 116 Church St SE, Minneapolis MN 55455 Email: rfernand@umn.edu Associate or Co-investigator Contact Information Name: Turan Birol Institution: Department of Chemical Engineering and Materials Science, University of Minnesota Address: 421 WASHINGTON AVE. SE, MINNEAPOLIS, MN 55455-0132 Email: tbirol@umn.edu Associate or Co-investigator Contact Information Name: William E. Seyfried Jr. Institution: Department of Earth and Environmental Sciences, University of Minnesota Address: 116 Church St SE, Minneapolis MN 55455 Email: wes@umn.edu 3. Date published or finalized for release: 20231103 4. Date of data collection (single date, range, approximate date) 20201109-20230727 5. Geographic location of data collection (where was data collected?): Minneapolis, MN, USA 6. Information about funding sources that supported the collection of the data: This work was primarily supported by the US Department of Energy through the University of Minnesota (UMN) Center for Quantum Materials, under Grant No. DE-SC0016371. Parts of this work were carried out in the Characterization Facility, UMN, which receives partial support from the National Science Foundation through the MRSEC (Award Number DMR-2011401) and NNCI (Award Number ECCS-2025124) programs. The Minnesota Supercomputing Institute at UMN provided resources that contributed to the research reported within this paper. 7. Overview of the data (abstract): Despite their highly anisotropic complex-oxidic nature, certain delafossite compounds (e.g., PdCoO2, PtCoO2) are the most conductive oxides known, for reasons that remain poorly understood. Their room-temperature conductivity can exceed that of Au, while their low-temperature electronic mean-free-paths reach an astonishing 20 um. It is widely accepted that these materials must be ultrapure to achieve this, although the methods for their growth (which produce only small crystals) are not typically capable of such. Here, we first report a new approach to PdCoO2 crystal growth, using chemical vapor transport methods to achieve order-of-magnitude gains in size, the highest structural qualities yet reported, and record residual resistivity ratios (>440). Nevertheless, the first detailed mass spectrometry measurements on these materials reveal that they are not ultrapure, typically harboring 100s-of-parts-per-million impurity levels. Through quantitative crystal-chemical analyses, we resolve this apparent dichotomy, showing that the vast majority of impurities are forced to reside in the Co-O octahedral layers, leaving the conductive Pd sheets highly pure (~1 ppm impurity concentrations). These purities are shown to be in quantitative agreement with measured residual resistivities. We thus conclude that a previously unconsidered “sublattice purification” mechanism is essential to the ultrahigh low-temperature conductivity and mean-free-path of metallic delafossites. This dataset contains all digital data in the published paper of the same name. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: Creative Commons Attribution 4.0 International license - https://creativecommons.org/licenses/by/4.0/ 2. Links to publications that cite or use the data: https://doi.org/10.48550/arXiv.2308.14257 3. Was data derived from another source? No. 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: Fig1d.dat Short description: Powder X-ray diffraction data for representative metathesis/flux crystals B. Filename: Fig1e.dat Short description: Powder X-ray diffraction data for representative CVT crystals C. Filename: Fig2c_main.dat Short description: Specular high-resolution X-ray diffraction from a representative 001-oriented single crystal D. Filename: Fig2c_inset.dat Short description: X-ray rocking curve through the 006 reflection E. Filename: Fig2d.dat Short description: Energy-dispersive X-ray spectrum of a single crystal F. Filename: Fig2e_main_CVT1.dat Short description: Particle-induced X-ray emission spectra from crystal labeled "CVT1" G. Filename: Fig2e_main_CVT2.dat Short description: Particle-induced X-ray emission spectra from crystal labeled "CVT2" H. Filename: Fig2e_main_GUPIX.dat Short description: GUPIXWIN Particle-induced X-ray emission spectra simulation result I. Filename: Fig3ab.dat Short description: ab-plane resistivity vs. temperature on a representative CVT single crystal J. Filename: Fig3c_CVT.dat Short description: Molar magnetic susceptibility vs. T in a 1 T magnetic field K. Filename: Fig3d_CVT.dat Short description: 2-K magnetization (corrected for Chi_o) vs. magnetic field L. Filename: Fig5_BandStructures.zip Short description: Band structures of Pt-, Fe-, Al-substituted PdCoO2 respectively Subfile1: bandstructure_unfolded-path-SC333-k444-Pt-ecut100.txt in Fig5_BandStructures.zip Short description: Band structures of Pt-substituted PdCoO2 (x = 0.037) Subfile2: bandstructure_unfolded-path-SC333-k444-Fe-ecut100.txt in Fig5_BandStructures.zip Short description: Band structures of Fe-substituted PdCoO2 (x = 0.037) Subfile3: bandstructure_unfolded-path-SC333-k444-Al-ecut100.txt in Fig5_BandStructures.zip Short description: Band structures of Al-substituted PdCoO2 (x = 0.037) M. Filename: Fig5d_Pt_DOS.zip Short description: Total density-of-states and the atom-projected density-of-states of Pd, Co, O, and the Pt impurity of Pt-substituted PdCoO2 (x = 0.037) Subfile1: PdCoO2_Pt_doping_dos.dat in Fig5d_Pt_DOS.zip Short description: Total density-of-states of Pt-substituted PdCoO2 (x = 0.037) Subfile2: Pd_PDOS.dat in Fig5d_Pt_DOS.zip Short description: atom-projected density-of-states of Pd in Pt-substituted PdCoO2 (x = 0.037) Subfile3: Co_PDOS.dat in Fig5d_Pt_DOS.zip Short description: atom-projected density-of-states of Co in Pt-substituted PdCoO2 (x = 0.037) Subfile4: O_PDOS.dat in Fig5d_Pt_DOS.zip Short description: atom-projected density-of-states of O in Pt-substituted PdCoO2 (x = 0.037) Subfile5: Pt_PDOS.dat in Fig5d_Pt_DOS.zip Short description: atom-projected density-of-states of Pt in Pt-substituted PdCoO2 (x = 0.037) N. Filename: Fig5e_Fe_DOS.zip Short description: Total density-of-states and the atom-projected density-of-states of Pd, Co, O, and the Fe impurity of Fe-substituted PdCoO2 (x = 0.037) Subfile1: PdCoO2_Fe_doping_dos.dat in Fig5d_Fe_DOS.zip Short description: Total density-of-states of Fe-substituted PdCoO2 (x = 0.037) Subfile2: Pd_PDOS.dat in Fig5d_Fe_DOS.zip Short description: atom-projected density-of-states of Pd in Fe-substituted PdCoO2 (x = 0.037) Subfile3: Co_PDOS.dat in Fig5d_Fe_DOS.zip Short description: atom-projected density-of-states of Co in Fe-substituted PdCoO2 (x = 0.037) Subfile4: O_PDOS.dat in Fig5d_Fe_DOS.zip Short description: atom-projected density-of-states of O in Fe-substituted PdCoO2 (x = 0.037) Subfile5: Fe_PDOS.dat in Fig5d_Fe_DOS.zip Short description: atom-projected density-of-states of Fe in Fe-substituted PdCoO2 (x = 0.037) O. Filename: Fig5f_Al_DOS.zip Short description: Total density-of-states and the atom-projected density-of-states of Pd, Co, O, and the Al impurity of Al-substituted PdCoO2 (x = 0.037) Subfile1: PdCoO2_Al_doping_dos.dat in Fig5d_Al_DOS.zip Short description: Total density-of-states of Al-substituted PdCoO2 (x = 0.037) Subfile2: Pd_PDOS.dat in Fig5d_Al_DOS.zip Short description: atom-projected density-of-states of Pd in Al-substituted PdCoO2 (x = 0.037) Subfile3: Co_PDOS.dat in Fig5d_Al_DOS.zip Short description: atom-projected density-of-states of Co in Al-substituted PdCoO2 (x = 0.037) Subfile4: O_PDOS.dat in Fig5d_Al_DOS.zip Short description: atom-projected density-of-states of O in Al-substituted PdCoO2 (x = 0.037) Subfile5: Al_PDOS.dat in Fig5d_Al_DOS.zip Short description: atom-projected density-of-states of Al in Al-substituted PdCoO2 (x = 0.037) P. Filename: bandstructure_unfolded-path-SC333-k444-Ag-ecut100.txt Short description: Band structures of Ag-substituted PdCoO2 (x = 0.037) Q. Filename: data_DOS_AgSC333_k444_e100.zip Short description: Total density-of-states and the atom-projected density-of-states of Pd, Co, O, and the Ag impurity of Ag-substituted PdCoO2 (x = 0.037) Subfile1: PdCoO2_Ag_doping_dos.dat in data_DOS_AgSC333_k444_e100.zip Short description: Total density-of-states of Al-substituted PdCoO2 (x = 0.037) Subfile2: Pd_PDOS.dat in data_DOS_AgSC333_k444_e100.zip Short description: atom-projected density-of-states of Pd in Al-substituted PdCoO2 (x = 0.037) Subfile3: Co_PDOS.dat in data_DOS_AgSC333_k444_e100.zip Short description: atom-projected density-of-states of Co in Al-substituted PdCoO2 (x = 0.037) Subfile4: O_PDOS.dat in data_DOS_AgSC333_k444_e100.zip Short description: atom-projected density-of-states of O in Al-substituted PdCoO2 (x = 0.037) Subfile5: Ag_PDOS.dat in data_DOS_AgSC333_k444_e100.zip Short description: atom-projected density-of-states of Ag in Al-substituted PdCoO2 (x = 0.037) 2. Relationship between files: Separated by publication figure and panel. -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: Refer to: https://doi.org/10.48550/arXiv.2308.14257 2. Methods for processing the data: Refer to: https://doi.org/10.48550/arXiv.2308.14257 3. Instrument- or software-specific information needed to interpret the data: N/A 4. Standards and calibration information, if appropriate: 5. Environmental/experimental conditions: Refer to: https://doi.org/10.48550/arXiv.2308.14257 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig1d.dat and Fig1e.dat ----------------------------------------- Variable List A. Name: 2theta(deg) Description: PXRD 2theta angle in degrees B. Name: Intensity(cps) Description: raw PXRD intensity in count per second (cps) C. Name: Intensity(arb. units) Description: PXRD intensity normalized by the most intense reflection. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig2c_main.dat ----------------------------------------- Variable List A. Name: 2theta(deg) Description: High-resolution XRD 2theta angle in degrees B. Name: Intensity(arb. units) Description: High-resolution XRD intensity ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig2c_inset.dat ----------------------------------------- Variable List A. Name: delta_Omega(deg) Description: RC omega angle in degrees B. Name: Intensity(cps) Description: raw RC intensity in count per second (cps) C. Name: Intensity(arb. units) Description: RC intensity normalized by the peak intensity ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig2d.dat ----------------------------------------- Variable List A. Name: E(keV) Description: EDS energy B. Name: E(eV) Description: EDS energy C. Name: EDS Intensity(counts) Description: EDS intensity ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig2e_main_CVT1.dat, Fig2e_main_CVT2.dat, and Fig2e_main_GUPIX.dat ----------------------------------------- Variable List A. Name: E(keV) Description: PIXE energy B. Name: PIXE Intensity(arb. units) Description: PIXE intensity ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig3ab.dat ----------------------------------------- Variable List A. Name: T(K) Description: Temperature B. Name: Rho(Ohm-cm) Description: a-b-plane resistivity C. Name: Rho Err(Ohm-cm) Description: a-b-plane resistivity uncertainty ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig3c_CVT.dat ----------------------------------------- Variable List A. Name: T(K) Description: Temperature B. Name: mol sus(m3/mol) Description: Molar magnetic susceptibility C. Name: 1/(χ-χo)(mol/m3) Description: inverse molar magnetic susceptibility minus T-independent susceptibility ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig3d_CVT.dat ----------------------------------------- Variable List A. Name: H(Oe) Description: Applid magnetic field B. Name: mol M - chi_o*H (1E-3 Bohr Magneton per Co) Description: magnetization (corrected for T-independent susceptibility) ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Fig5_BandStructure.zip all subfiles and bandstructure_unfolded-path-SC333-k444-Ag-ecut100.txt ----------------------------------------- Variable List A. Name: k on path (A^-1) Description: k-points along the chosen k-path in the Brillouin zone B. Name: energy Description: energy eigenvalues (electronic energy levels) calculated for each k-point C. Name: weight Description: the weight for each k-point in the calculation. It is given by the number of primitive cell bands that are crossing at each point on a discretized grid of (k, E) after the unfolding from Supercell. [PHYSICAL REVIEW B 89, 041407(R) (2014)] ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Co_PDOS.dat, O_PDOS.dat, Pd_PDOS.dat in Fig5d_Pt.zip, Fig5d_Fe.zip, Fig5d_Al.zip, data_DOS_AgSC333_k444_e100.zip ----------------------------------------- Variable List A. Name: E (eV) Description: energy not offsetted by Fermi level B. Name: pdos (states/eV) Description: atom-projected DOS for total number of atoms of each individual elements in the supercell. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Pt_PDOS.dat, Fe_PDOS.dat, Al_PDOS.dat, Ag_PDOS.dat in Fig5d_Pt.zip, Fig5d_Fe.zip, Fig5d_Al.zip, data_DOS_AgSC333_k444_e100.zip respectively ----------------------------------------- Variable List A. Name: E (eV) Description: energy not offsetted by Fermi level B. Name: pdos (states/eV) Description: atom-projected DOS for total number of atoms of each individual elements in the supercell. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: PdCoO2_Pt_doping_dos.dat, PdCoO2_Fe_doping_dos.dat, PdCoO2_Al_doping_dos.dat, PdCoO2_Ag_doping_dos.dat in Fig5d_Pt.zip, Fig5d_Fe.zip, Fig5d_Al.zip, data_DOS_AgSC333_k444_e100.zip respectively ----------------------------------------- Variable List A. Name: E (eV) Description: energy not offsetted by Fermi level B. Name: dos (states/eV) Description: DOS for total number of atoms in the supercell. ----------------------------------------- Data Tree ------------------------------------------ | bandstructure_unfolded-path-SC333-k444-Ag-ecut100.txt | Fig1d.dat | Fig1e.dat | Fig2c_inset.dat | Fig2c_main.dat | Fig2d.dat | Fig2e_main_CVT1.dat | Fig2e_main_CVT2.dat | Fig2e_main_GUPIX.dat | Fig3ab.dat | Fig3c_CVT.dat | Fig3d_CVT.dat | +---Fig5d_Pt_DOS.zip | Co_PDOS.dat | O_PDOS.dat | PdCoO2_Pt_doping_dos.dat | Pd_PDOS.dat | Pt_PDOS.dat | +---Fig5e_Fe_DOS | Co_PDOS.dat | Fe_PDOS.dat | O_PDOS.dat | PdCoO2_Fe_doping_dos.dat | Pd_PDOS.dat | +---Fig5f_Al_DOS | Al_PDOS.dat | Co_PDOS.dat | O_PDOS.dat | PdCoO2_Al_doping_dos.dat | Pd_PDOS.dat | +---Fig5_BandStructures | bandstructure_unfolded-path-SC333-k444-Al-ecut100.txt | bandstructure_unfolded-path-SC333-k444-Fe-ecut100.txt | bandstructure_unfolded-path-SC333-k444-Pt-ecut100.txt | +---data_DOS_AgSC333_k444_e100 | Ag_PDOS.dat | Co_PDOS.dat | O_PDOS.dat | Pd_PDOS.dat | PdCoO2_Ag_doping_dos.dat | | readme_v4.txt