Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination

被引：7
|
作者：
Rakhmatullin, Aydar [1 ]
Allix, Mathieu [1 ]
Polovov, Ilya B. [2 ]
Maltsev, Dmitry [2 ]
Chukin, Andrey, V [3 ]
Bakirov, Rinat [4 ]
Bessada, Catherine [1 ]
机构：
[1] Univ Orleans, CNRS, UPR 3079, CEMHTI, F-45071 Orleans, France
[2] Ural Fed Univ, Inst Phys & Technol, Dept Rare Met & Nanomat, Ekaterinburg, Russia
[3] Ural Fed Univ, Dept Theoret Phys & Appl Math, 19 Mira Str, Ekaterinburg 620002, Russia
[4] Kalashnikov Izhevsk State Tech Univ, Votkinsk Branch, Dept Technol Mech Engn & Instrument Making, 1 Shuvalova Str, Votkinsk 427000, Russia
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2019年 / 787卷
关键词：
Solid-state NMR; X-ray; CASTEP; Coordination number; CRYSTAL-STRUCTURE; PHASE; SPECTROSCOPY; PARAMETERS; NUCLEAR;
D O I：
10.1016/j.jallcom.2019.01.355
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 degrees 51) space group with a = 8.0837(1) angstrom, b = 7.5764(1) angstrom, and c = 6.8127(1) angstrom. The remarkable feature of CsSc3F10 is an unusual high cesium coordination number of 18. Sc-45-F-19 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. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码：1349 / 1355
页数：7
相关论文
共 50 条
  • [41] Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations
    Dracinsky, Martin
    Storch, Jan
    Cirkva, Vladimir
    Cisarova, Ivana
    Sykora, Jan
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (04) : 2900 - 2907
  • [42] Structural analysis of a melaminium polyphosphate from X-ray powder diffraction and solid-state NMR data
    Brodski, V
    Peschar, R
    Schenk, H
    Brinkmann, A
    Bloemberg, TG
    van Eck, ERH
    Kentgens, APM
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (28): : 13529 - 13537
  • [43] Structure of 4-(trimethylammonium)benzoate hydrate studied by X-ray diffraction, DFT calculations, NMR and FTIR spectra
    Szafran, M.
    Katrusiak, A.
    Dega-Szafran, Z.
    Kowalczyk, I.
    JOURNAL OF MOLECULAR STRUCTURE, 2011, 1005 (1-3) : 144 - 151
  • [44] A Combined Solid-State NMR and Synchrotron X-ray Diffraction Powder Study on the Structure of the Antioxidant (+)-Catechin 4.5-hydrate
    Harper, James K.
    Doebbler, Jennifer A.
    Jacques, Elisabeth
    Grant, David M.
    Von Dreele, Robert B.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (09) : 2928 - 2937
  • [45] Structure of tetrakis(melaminium) bis(dihydrogenphosphate) monohydrogenphosphate trihydrate from X-ray powder diffraction and solid-state NMR spectroscopy
    Brodski, Vladimir
    Peschar, Rene
    Schenk, Henk
    Brinkmann, Andreas
    van Eck, Ernst R. H.
    Kentgens, Arno P. M.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (32): : 12515 - 12523
  • [46] Racemic crystals of trolox derivatives compared to their chiral counterparts: Structural studies using solid-state NMR, DFT calculations and X-ray diffraction
    Walejko, P.
    Paradowska, K.
    Szeleszczuk, L.
    Wojtulewski, S.
    Baj, A.
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1156 : 290 - 300
  • [47] The curious case of the white pigment leucopterin in the wings of butterflies: crystal structure analysis by combination of X-ray diffraction with solid-state NMR and DFT-D calculations
    Bravetti, F.
    Tapmeyer, L.
    Skorodumov, K.
    Alig, E.
    Habermehl, S.
    Huehn, R.
    Bordignon, S.
    Gallo, A.
    Nervi, C.
    Chierotti, R. R.
    Schmidt, M. U.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2024, 80
  • [48] The structure of 1-formyl-3-phenyl-Δ2-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography)
    Alkorta, I
    Elguero, J
    Fruchier, A
    Jagerovic, N
    Yap, GPA
    JOURNAL OF MOLECULAR STRUCTURE, 2004, 689 (03) : 251 - 254
  • [49] Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat
    Shi, Dier
    Liu, Jiyong
    Hu, Xiurong
    POWDER DIFFRACTION, 2022, 37 (03) : 166 - 170
  • [50] Characterization of a Brazilian smectite by solid state NMR and X-ray diffraction techniques
    Guarino, AWS
    San Gil, RAS
    Polivanov, H
    Menezes, SMC
    JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 1997, 8 (06) : 581 - 586
12345