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
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