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Elucidating elusive quaternary selenide EuCeCuse3:synthesis,crystal structure,properties and theoretical studies

Journal of Rare Earths 2024年第1期42卷 163-171,I0006页

作者： maxim v.Grigoriev Anna v.Ruseikina maxim s.molokeev.v.adimir a.chernys.ev.aleks.ndr s.aleksandrovsky Alexander s.Krylov svetlana N.Krylova Nikolai P.shestakov Dmitriy A.velikanov Alexander A.Garmonov Alexey v.Matigorov evgeny A.Ostapchuk Thomas schleid Damir A.safin Laboratory of Theory and Optimization of Chemical and Technological Processes University of TyumenVolodarskogo Str.6625003TyumenRussian Federation Kirensky Institute of Physics Federal Research Center KSC SB RASAkademgorodok 50 Bld.38660036KrasnoyarskRussian Federation Department of Physics Far Eastern State Transport UniversitySerysheva Str.47680021KrasnoyarskRussian Federation Institute of Natural sciences and Mathematics Ural Federal University Named After the First President of Russia B.N.YeltsinMira Str.19620002EkaterinburgRussian Federation Department of Photonics and Laser Technology Siberian Federal UniversitySvobodnii Ave.79660079KrasnoyarskRussian Federation Institute of Physics and Technology University of TyumenVolodarskogo Str.6625003 TyumenRussian Federation Institute for Inorganic Chemistry University of StuttgartPfaffenwaldring 55D-70569StuttgartGermany scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies Ural Federal University named after the First President of Russia B.N.YeltsinMira Str.19620002 EkaterinburgRussian Federation University of Tyumen Volodarskogo Str.6625003TyumenRussian Federation

We report on the novel heterometallic quaternary selenide EuCeCuse3,the fabrication of which has been a challenge until this *** structure of the reported selenide was elucidated from the powder X-ray diffraction data,which revealed the formation of EuCeCuse3with excellent yield(96.7%)accompanied with a minor fraction of Cese2(3.3%),and was best solved in orthorhombic space group Pnma with the BaLaCus3structural ***,the crystal structure of the title compound completes the row of the heterometallic quaternary selenides EuRECuse3(RE=La,Pr,Nd,sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu,Y),of which the cerium-based derivative exclusively belongs to the BaLaCus3structural *** distortion of the Cuse4polyhedron was compared for the whole series of EuRECuse3compounds using theτ4-descriptor for four coordinated ions,which revealed the highest degree of distortion for the Ce3+-containing selenide,followed by the La3+-based ***,the crystallographic and geometrical parameters of the reported selenide were discussed in comparison to the Ce3+-based sulfides srCeCus3and *** initio calculations of the crystal structure,a phonon spectrum and elastic constants for the crystal of EuCeCuse3were also *** types and wavenumbers of fundame ntal modes were determined and the involvement of ions participating in the phonon modes was *** experimental IR spectrum of the reported selenide was interpreted and found to be in agreement with the calculated *** experimental direct band gap of EuCeCuse3was measured to be 1.36 ev that is consistent with the concept of its origin due to interband transitions between orbitals emerging mainly from 4f(valence band)and 5d(conduction band)levels of the Eu2+*** dependence of the Young’s modulus on the direction demonstrates the anisotropy of the elastic properties,while the vickers hardness for EuCeCuse3was calculated to be 5.2 ***,the title compound is paramagnetic above 4 K.

关键词： Quaternary selenide synthesis Crystal structure Ab initio calculations Magnetic measurements spectroscopy

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