Published May 26, 2026 | Version v1 Dataset Open Polymorphism in K3SbS4 and the role of tungsten-substitution on structure and potassium-ion conductivity Authors/Creators Hartmann, Matthias1, 2 Phuong Nam, Le Pham1, 3, 4 Hickey, Jacob C.1 Morscher, Alexandra1 Kraft, Marvin Alexander1, 5 Wacha, Max6, 7 Connolly, Eamonn T.8 Saunders, Lucy K.8 Janek, Jürgen6, 7 Zeier, Wolfgang1, 5 de Irujo-Labalde, Xabier Martinez1, 9 Show affiliations 1. Universität Münster, Fachbereich 12 Chemie und Pharmazie, Institut für Anorganische und Analytische Chemie 2. International Graduate School of Battery Chemistry, Characterization, Analysis, Recycling and Application (BACCARA), University of Münster, Germany 3. College of Engineering and Computer Science, VinUniversity, Vietnam 4. Center for Environmental Intelligence (CEI), VinUniversity, Vietnam 5. Forschungszentrum Jülich GmbH, Institute of Energy Materials and Devices (IMD-4): Helmholtz Institute Münster (HI MS), Germany 6. Institute of Physical Chemistry, Justus-Liebig- University Giessen, Germany 7. Center for Materials Research (ZfM/LaMa), Justus-Liebig-University Giessen, Germany 8. Diamond Light Source, Harwell Science and Innovation Campus, Didcot, UK 9. Department of Chemistry–Ångström Laboratory, Uppsala University, Sweden Contributors Researcher (11): Hartmann, Matthias1, 2 Le Pham, Phuong Nam1, 3, 4 Hickey, Jacob C.1 Morscher, Alexandra1 Kraft, Marvin A.1, 5 Wacha, Max6, 7 Connolly, Eamonn T.8 Lucy K., Saunders8 Janek, Jürgen6, 7 Zeier, Wolfgang G.5, 1 de Irujo Labalde, Xabier Martinez1, 9 Show affiliations 1. Institute of Inorganic and Analytical Chemistry, University of Münster, Germany 2. International Graduate School of Battery Chemistry, Characterization, Analysis, Recycling and Application (BACCARA), University of Münster, Germany 3. Center for Environmental Intelligence (CEI), VinUniversity, Vietnam 4. College of Engineering and Computer Science (CECS), VinUniversity, Vietnam 5. Forschungszentrum Jülich GmbH, Institute of Energy Materials and Devices (IMD-4): Helmholtz Institute Münster (HI MS), Germany 6. Institute of Physical Chemistry, Justus-Liebig- University Giessen, Germany 7. Center for Materials Research (ZfM/LaMa), Justus-Liebig-University Giessen, Germany 8. Diamond Light Source, Harwell Science and Innovation Campus, Didcot, U.K. 9. Department of Chemistry– Ångström Laboratory, Uppsala University, Sweden Description This work revisits the K+-ion conducting K3−xSb1−xWxS4 (0 ≤ x ≤ 0.10) system and finds a more complex structural scenario than previously reported. K3SbS4 does not only crystallize in the reported space group, but also in a structure best described in the space group. Both polymorphs are found present at room temperature, whereas variable temperature synchrotron X-ray diffraction shows that only the phase persists at elevated temperatures. Similarly, the substitution of Sb(+V) with W(+VI) stabilizes the high temperature polymorph. K3SbS4 further shows similar diffusion pathways for both polymorphs. It matches the measured transport properties dominated by W(+VI) substitution increasing ionic conductivity up to 0.64 mS∙cm−1 at 298 K for nominal K2.92Sb0.92W0.08S4 with an activation energy of 0.29 eV. This work emphasizes the need for a complementary understanding of atomic arrangement and microstructure in potassium-ion conductors. Files DataServer.zip Files (13.5 MB) Name Size Download all DataServer.zip md5:2c587c7e6268defbcda3700b651c6125 13.5 MB Preview Download Additional details Related works Is published in Dataset: 10.1021/acsaem.6c01758 (DOI) Funding Ministerium für Kultur und Wissenschaft des Landes Nordrhein-Westfalen Bundesministerium für Forschung, Technologie und Raumfahrt KAFEBAR 13XP0565A Dates Issued 2026-08-06