In:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 76, No. 6 ( 2020-12-01), p. 979-991
Abstract:
High-pressure single-crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb 2 SnO 4 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 6 s 2 lone electron pairs. On compression the lone electron pairs form bonds between Pb 2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
Type of Medium:
Online Resource
ISSN:
2052-5206
DOI:
10.1107/S205252062001238X
DOI:
10.1107/S205252062001238X/xk5074sup1.cif
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-P42ombc-P0sup2.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pbam-P1sup3.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pbam-P0sup4.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pbam-P2sup5.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pbam-P3sup6.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pbam-P4sup7.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pnam-P5sup8.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pnam-P6sup9.hkl
DOI:
10.1107/S205252062001238X/xk5074Pb2SnO4-Pnam-P7sup10.hkl
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2020
detail.hit.zdb_id:
2020841-8
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