Structural complexities and sodium-ion diffusion in the intercalates NaxTiS2: move it, change it, re-diffract it
| dc.contributor.author | Wiedemann, Dennis | |
| dc.contributor.author | Suard, Emmanuelle | |
| dc.contributor.author | Lerch, Martin | |
| dc.date.accessioned | 2019-09-09T09:10:59Z | |
| dc.date.available | 2019-09-09T09:10:59Z | |
| dc.date.issued | 2019-09-03 | |
| dc.description.abstract | After momentary attention as potential battery materials during the 1980s, sodium titanium disulphides, like the whole Na–Ti–S system, have only been investigated in a slapdash fashion. While they pop up in current reviews on the very subject time and again, little is known about their actual crystal-structural features and sodium-ion diffusion within them. Herein, we present a short summary of literature on the Na–Ti–S system, a new synthesis route to Na0.5TiS2-3R1, and results of high-temperature X-ray and neutron diffractometry on this polytype, which is stable for medium sodium content. Based thereon, we propose a revision of the crystal structure reported in earlier literature (missed inversion symmetry). Analyses of framework topology, probability-density functions, and maps of the scattering-length density reconstructed using maximum-entropy methods (all derived from neutron diffraction) reveal a honeycomb-like conduction pattern with linear pathways between adjacent sodium positions; one-particle potentials indicate associated activation barriers of ca. 0.1 eV or less. These findings are complemented by elemental analyses and comments on the high-temperature polytype Na0.9TiS2-2H. Our study helps to get a grip on structural complexity in the intercalates NaxTiS2, caused by the interplay of layer stacking and Na–Ti–vacancy ordering, and provides first experimental results on pathways and barriers of sodium-ion migration. | en |
| dc.description.sponsorship | DFG, 198634447, SPP 1613: Regenerativ erzeugte Brennstoffe durch lichtgetriebene Wasserspaltung: Aufklärung der Elementarprozesse und Umsetzungsperspektiven auf technologische Konzepte | en |
| dc.description.sponsorship | EC/H2020/731096/EU/The Future of ILL 2030/FILL2030 | en |
| dc.identifier.eissn | 2046-2069 | |
| dc.identifier.uri | https://depositonce.tu-berlin.de/handle/11303/9941 | |
| dc.identifier.uri | http://dx.doi.org/10.14279/depositonce-8951 | |
| dc.language.iso | en | en |
| dc.rights.uri | https://creativecommons.org/licenses/by/3.0/ | en |
| dc.subject.ddc | 546 Anorganische Chemie | de |
| dc.subject.ddc | 548 Kristallografie | de |
| dc.subject.other | neutron diffraction | en |
| dc.subject.other | sodium-ion conductor | en |
| dc.subject.other | one-particle potential | en |
| dc.subject.other | maximum entropy method | en |
| dc.subject.other | topological methods | en |
| dc.title | Structural complexities and sodium-ion diffusion in the intercalates NaxTiS2: move it, change it, re-diffract it | en |
| dc.type | Article | en |
| dc.type.version | publishedVersion | en |
| dcterms.bibliographicCitation.doi | 10.1039/c9ra05690d | en |
| dcterms.bibliographicCitation.issue | 48 | en |
| dcterms.bibliographicCitation.journaltitle | RSC Advances : an international journal to further the chemical sciences | en |
| dcterms.bibliographicCitation.originalpublishername | Royal Society of Chemistry | en |
| dcterms.bibliographicCitation.originalpublisherplace | Cambridge | en |
| dcterms.bibliographicCitation.pageend | 27788 | en |
| dcterms.bibliographicCitation.pagestart | 27780 | en |
| dcterms.bibliographicCitation.volume | 9 | en |
| tub.accessrights.dnb | free | en |
| tub.affiliation | Fak. 2 Mathematik und Naturwissenschaften::Inst. Chemie::FG Anorganische Chemie - Festkörper- und Materialchemie | de |
| tub.affiliation.faculty | Fak. 2 Mathematik und Naturwissenschaften | de |
| tub.affiliation.group | FG Anorganische Chemie - Festkörper- und Materialchemie | de |
| tub.affiliation.institute | Inst. Chemie | de |
| tub.publisher.universityorinstitution | Technische Universität Berlin | en |