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
Y1  - 2020-11-11
VL  - 76
IS  - 6
SP  - 979
EP  - 991
JF  - Acta Crystallographica Section B
DO  - 10.1107/S205252062001238X
DO  - 10.23689/fidgeo-4133
PB  - International Union of Crystallography
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.
N2  - The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
UR  - http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/8473
ER  -