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Ló,pez, C.A.,Bâ,ati, E.,Ferná,ndez-Dí,az, M.T.,Saouma, F.O.,Jang, J.I.,Alonso, J.A. Academic Press 2019 Journal of solid state chemistry Vol.276 No.-
<P><B>Abstract</B></P> <P>Bi<SUB>2</SUB>TeO<SUB>5</SUB> has been obtained in polycrystalline form via solid state reaction and structurally characterized from both synchrotron and neutron powder diffraction data, enabling the precise determination of the atomic positions. The crystal structure is defined in the acentric <I>Amb</I>2 space group, containing three crystallographically unequivalent Bi atoms. The position of the stereochemically active electron lone pairs of both Bi<SUP>3+</SUP> and Te<SUP>4+</SUP> ions is inferred to be opposite to the strongly covalent BiO and TeO chemical bonds; the global electron polarization arises from the non-compensated Bi<SUP>3+</SUP> lone electron pairs. Additionally, from difference Fourier maps between synchrotron and neutron diffraction data (X-N technique) it was possible to observe experimental evidence of the lone electron pair for Bi<SUP>3+</SUP>. Nonlinear optical measurements display highly active second harmonic generation response, comparable to that of reference AgGaSe<SUB>2</SUB>.</P> <P><B>Highlights</B></P> <P> <UL> <LI> The crystal structure is defined in the non-centrosymmetric <I>Amb</I>2 space group. </LI> <LI> Fourier maps between synchrotron and neutron diffraction data (X-N technique). </LI> <LI> Experimental evidence of Bi<SUP>3+</SUP>lone electron pair from X-N study. </LI> <LI> Nonlinear optical measurements display highly active SHG response. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>