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New complex phosphates Cs3МІІBi(P2O7)2ІІ – Ca, Sr, Pb): synthesis, characterization, crystal and electronic structure

Abstract

Peculiarities of complex phosphates formation in self-fluxes of Cs–MII–Bi–P–O (MII = Ca, Sr, Ba Pb) systems with Cs/P = 0.7–1.3 at fixed ratios Bi/P = 0.2 and Bi/MII = 1.0 were studied and discussed. Three novel isostructural diphosphates with a general composition Cs3МІІBi(P2O7)2ІІ = Ca, Sr, Pb) and original framework topology were synthesized and characterized by single-crystal and powder X-ray diffraction, SEM, DTA, FTIR- and UV–VIS-spectroscopy. Calculations of the electronic structure (DFT), characteristics of Voronova-Dirichlet polyhedra (VDP) and crystallochemical analysis were also performed. In the structure of new compounds, the MIIO7 and BiO6 polyhedra are connected via common oxygen vertices forming an infinite helical-like chains, which are linked by P2O7-groups into 3D-framework with pentagonal tunnels, where the Cs+ cations are located. The structural peculiarities are discussed in light of perspectives for creation of new luminescent materials. The dielectric bandgaps Eg of Cs3МІІBi(P2O7)2 crystals reveal ~0.2 eV low-energy shift in Ca–Sr–Pb sequence of MII cations revealing a possibility to tune the optical absorbance spectra of the crystals by synthesis of solid solutions with various content of MII cations. The glass-ceramic way of synthesis has been also proposed as a convenient method for creation of new diphosphates, and applicability of this method was verified for Cs3CaBi(P2O7)2 case.

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Publication details

The article was received on 30 Nov 2017, accepted on 06 Jan 2018 and first published on 08 Jan 2018


Article type: Paper
DOI: 10.1039/C7DT04505K
Citation: Dalton Trans., 2018, Accepted Manuscript
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    New complex phosphates Cs3МІІBi(P2O7)2ІІ – Ca, Sr, Pb): synthesis, characterization, crystal and electronic structure

    I. Zatovsky, N. Strutynska, Y. Hizhnyi, V. N. Baumer, I. V. Ogorodnyk, N. S. Slobodyanik, I. V. Odynets and K. Nickolai, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C7DT04505K

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