TY  - JOUR
A1  - Spahr, Dominik
A1  - Stękiel, Michał
A1  - Zimmer, Dominik
A1  - Bayarjargal, Lkhamsuren
A1  - Bunk, Katja
A1  - Morgenroth, Wolfgang
A1  - Milman, Victor
A1  - Refson, Keith
A1  - Jochym, Dominik
A1  - Byrne, Peter J. P.
A1  - Winkler, Björn
T1  - Pressure-induced Pb-Pb bonding and phase transition in Pb2SnO4
T2  - Acta crystallographica / Section B
N2  - 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.
KW  - lead stannate (Pb2SnO4)
KW  - density functional theory
KW  - high-pressure X-ray diffraction
KW  - pressure-induced phase transition
KW  - insulator–semiconductor transition
Y1  - 2020
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/63875
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-638754
SN  - 2052-5206
N1  - 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).
VL  - 76
IS  - 6
SP  - 979
EP  - 991
PB  - Wiley-Blackwell
CY  - Oxford [u.a.]
ER  -