Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.3390/ijms232012438

Ключевые слова: ab initio calculations, crystal structure, inorganic materials, magnetic measurements, quaternary sulfide, spectroscopy, synthesislanthanum, 16096-89-2, 7439-91-0, neodymium, 7440-00-8, strontium, 7440-24-6, sulfide, 18496-25-8, cations, cupric sulfide, lanthanoid series elements, lanthanum, neodymium, powders, strontium, sulfides

Аннотация: We report on the novel heterometallic quaternary sulfides SrLnCuS3 (Ln = La, Nd, Tm), obtained as both single crystals and powdered samples. The structures of both the single crystal and powdered samples of SrLaCuS3 and SrNdCuS3 belong to the orthorhombic space group Pnma but are of different structural types, while both samples ofПоказать полностьюSrTmCuS3 crystallize in the orthorhombic space group Cmcm with the structural type KZrCuS3. Three-dimensional crystal structures of SrLaCuS3 and SrNdCuS3 are formed from the (Sr/Ln)S7 capped trigonal prisms and CuS4 tetrahedra. In SrLaCuS3, alternating 2D layers are stacked, while the main backbone of the structure of SrNdCuS3 is a polymeric 3D framework [(Sr/Ln)S7]n, strengthened by 1D polymeric chains (CuS4)n with 1D channels, filled by the other Sr2+/Ln3+ cations, which, in turn, form 1D dimeric ribbons. A 3D crystal structure of SrTmCuS3 is constructed from the SrS6 trigonal prisms, TmS6 octahedra and CuS4 tetrahedra. The latter two polyhedra are packed together into 2D layers, which are separated by 1D chains (SrS6)n and 1D free channels. In both crystal structures of SrLaCuS3 obtained in this work, the crystallographic positions of strontium and lanthanum were partially mixed, while only in the structure of SrNdCuS3, solved from the powder X-ray diffraction data, were the crystallographic positions of strontium and neodymium partially mixed. Band gaps of SrLnCuS3 (Ln = La, Nd, Tm) were found to be 1.86, 1.94 and 2.57 eV, respectively. Both SrNdCuS3 and SrTmCuS3 were found to be paramagnetic at 20–300 K, with the experimental magnetic characteristics being in good agreement with the corresponding calculated parameters. © 2022 by the authors.

Журнал: International Journal of Molecular Sciences

Выпуск журнала: Vol. 23, Is. 20

Номера страниц: 12438

ISSN журнала: 16616596

Издатель: MDPI

• Ruseikina A.V. (Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Tyumen, 625003, Russian Federation)
• Grigoriev M.V. (Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Tyumen, 625003, Russian Federation)
• Solovyov L.A. (Federal Research Center KSC SB RAS, Institute of Chemistry and Chemical Technology, Krasnoyarsk, 660036, Russian Federation)
• Chernyshev V.A. (Institute of Natural Sciences and Mathematics, Ural Federal University named after the First President of Russia B.N. Yeltsin, Mira Str. 19, Ekaterinburg, 620002, Russian Federation)
• Aleksandrovsky A.S. (Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation, Department of Photonics and Laser Technology, Siberian Federal University, Krasnoyarsk, 660079, Russian Federation)
• Krylov A.S. (Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation)
• Krylova S.N. (Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation)
• Shestakov N.P. (Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation)
• Velikanov D.A. (Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation)
• Garmonov A.A. (Institute of Physics and Technology, University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation)
• Matigorov A.V. (Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Tyumen, 625003, Russian Federation)
• Eberle M.A. (Institute of Inorganic Chemistry, University of Stuttgart, Stuttgart, D-70569, Germany)
• Schleid T. (Institute of Inorganic Chemistry, University of Stuttgart, Stuttgart, D-70569, Germany)
• Safin D.A. (Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Mira Str. 19, Ekaterinburg, 620002, Russian Federation, «Advanced Materials for Industry and Biomedicine» Laboratory, Kurgan State University, Sovetskaya Str. 63/4, Kurgan, 640020, Russian Federation, University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation)

• Scopus