Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102705
Title: Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination
Authors: Rakhmatullin, A.
Allix, M.
Polovov, I. B.
Maltsev, D.
Chukin, A. V.
Bakirov, R.
Bessada, C.
Issue Date: 2019
Publisher: Elsevier Ltd
Citation: Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination / A. Rakhmatullin, M. Allix, I. B. Polovov, et al. — DOI 10.1016/j.jallcom.2019.01.355 // Journal of Alloys and Compounds. — 2019. — Vol. 787. — P. 1349-1355.
Abstract: A combination of high field solid-state MAS NMR spectroscopy, X-ray diffraction, and first-principles calculations is used to elucidate the crystalline structure of CsSc3F10. At room temperature, this phase was found to crystallize in the Pmma (n°51) space group with a = 8.0837(1) Å, b = 7.5764(1) Å, and c = 6.8127(1) Å. The remarkable feature of CsSc3F10 is an unusual high cesium coordination number of 18. 45Sc -19F D-HMQC NMR method has been employed to investigate the connectivity of scandium with fluorine atoms. NMR parameters were determined using first principle DFT calculations and compared with experimentally obtained data. © 2019 Elsevier B.V.
Keywords: CASTEP
COORDINATION NUMBER
SOLID-STATE NMR
X-RAY
CALCULATIONS
DENSITY FUNCTIONAL THEORY
LIGHT POLARIZATION
X RAY DIFFRACTION
X RAYS
CASTEP
COORDINATION NUMBER
CRYSTALLINE STRUCTURE
FIRST PRINCIPLES
FIRST-PRINCIPLES CALCULATION
POWDER X RAY DIFFRACTION
SOLID STATE NMR
STRUCTURE DETERMINATION
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
URI: http://hdl.handle.net/10995/102705
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85061838131
PURE ID: 9058708
da56c091-598a-4dc7-a148-bf9a0599a415
ISSN: 9258388
DOI: 10.1016/j.jallcom.2019.01.355
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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