Dominik Spahr, Michał Stękiel, Dominik Zimmer, Lkhamsuren Bayarjargal, Katja Bunk, Wolfgang Morgenroth, Victor Milman, Keith Refson, Dominik Jochym, Peter J. P. Byrne, Björn Winkler
- High-pressure single-crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator-to-semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory-based calculations show that at ambient conditions the channels in the structure host the stereochemically-active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
Metadaten| Author: | Dominik SpahrORCiDGND, Michał Stękiel, Dominik Zimmer, Lkhamsuren BayarjargalORCiDGND, Katja BunkGND, Wolfgang Morgenroth, Victor MilmanORCiD, Keith RefsonORCiD, Dominik Jochym, Peter J. P. Byrne, Björn WinklerORCiDGND |
|---|
| URN: | urn:nbn:de:hebis:30:3-638754 |
|---|
| DOI: | https://doi.org/10.1107/S205252062001238X |
|---|
| ISSN: | 2052-5206 |
|---|
| Parent Title (English): | Acta crystallographica / Section B |
|---|
| Publisher: | Wiley-Blackwell |
|---|
| Place of publication: | Oxford [u.a.] |
|---|
| Document Type: | Article |
|---|
| Language: | English |
|---|
| Date of Publication (online): | 2020/11/11 |
|---|
| Date of first Publication: | 2020/11/11 |
|---|
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
|---|
| Release Date: | 2022/03/16 |
|---|
| Tag: | density functional theory; high-pressure X-ray diffraction; insulator–semiconductor transition; lead stannate (Pb2SnO4); pressure-induced phase transition |
|---|
| Volume: | 76 |
|---|
| Issue: | 6 |
|---|
| Page Number: | 13 |
|---|
| First Page: | 979 |
|---|
| Last Page: | 991 |
|---|
| Note: | Funding for this research was provided by: Deutsche Forschungsgemeinschaft (grant No. Wi1232/44-1; grant No. Wi1232/41-1; grant No. Ba4020; grant No. FOR2125); Bundesministerium für Bildung und Forschung (grant No. 05K16RFB); Engineering and Physical Sciences Research Council (grant No. EP/I030107/1). |
|---|
| HeBIS-PPN: | 492978867 |
|---|
| Institutes: | Geowissenschaften / Geographie |
|---|
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
|---|
| 5 Naturwissenschaften und Mathematik / 55 Geowissenschaften, Geologie / 550 Geowissenschaften |
|---|
| Sammlungen: | Universitätspublikationen |
|---|
| Licence (German): |  Creative Commons - Namensnennung 4.0 |
|---|
Creative Commons - Namensnennung 4.0