Pressure-induced Pb-Pb bonding and phase transition in Pb2SnO4

  • 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.
Author:Dominik Spahr, Michał Stękiel, Dominik Zimmer, Lkhamsuren BayarjargalORCiDGND, Katja BunkGND, Wolfgang Morgenroth, Victor MilmanORCiD, Keith RefsonORCiD, Dominik Jochym, Peter J. P. Byrne, Björn WinklerORCiDGND
Parent Title (English):Acta crystallographica / Section B
Place of publication:Oxford [u.a.]
Document Type:Article
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
Page Number:13
First Page:979
Last Page:991
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).
Institutes:Geowissenschaften / Geographie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
5 Naturwissenschaften und Mathematik / 55 Geowissenschaften, Geologie / 550 Geowissenschaften
Licence (German):License LogoCreative Commons - Namensnennung 4.0