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2D/3D Heterostructure system
Series: De Gruyter STEM
An Introduction to Experimental Techniques
Tensor Trains in Mathematics and Computer Science
Topological and Geometrical Effects
Device Physics, Fabrication, Simulation

Abstract

Pb5O2[WO6] was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction (P21/n, a=7.4379(2) Å, b=12.1115(4) Å, c=10.6171(3) Å, β=90.6847(8)°, Z=4, Rint=0.038, R1=0.020, ωR2=0.029, 4188 data, 128 param.) and is isotypic with Pb5O2[Te6]. Pb5O2[WO6] comprises a layered structure built up by non-condensed [WO6]6 octahedra and [O4Pb10]12+ oligomers. The compound was characterised by spectroscopic measurements (Infrared (IR), Raman and Ultraviolet–visible (UV/Vis) spectra) as well as quantum chemical and electrostatic calculations (density functional theory (DFT), MAPLE) yielding a band gap of 2.9 eV fitting well with the optical one of 2.8 eV. An estimation of the refractive index based on the Gladstone-Dale relationship yielded n2.31. Furthermore first results of the thermal analysis are presented.