6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs

被引:63
作者
Mali, Gregor [1 ]
Meden, Anton [2 ]
Dominko, Robert [1 ]
机构
[1] Natl Inst Chem, SI-1001 Ljubljana, Slovenia
[2] Univ Ljubljana, Fac Chem & Chem Technol, SI-1000 Ljubljana, Slovenia
关键词
ELECTROCHEMICAL PERFORMANCE; CRYSTAL-STRUCTURE; LI2FESIO4; BATTERIES;
D O I
10.1039/c003065a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Polymorphism of Li2MnSiO4 was inspected by Li-6 MAS NMR spectroscopy. The detected isotropic shifts and spinning-sideband patterns were successfully reproduced by first-principles calculations and offered an insight into structural differences among the polymorphs. The approach for predicting isotropic shifts was also tested on several other Li-containing paramagnetic structures.
引用
收藏
页码:3306 / 3308
页数:3
相关论文
共 12 条
[1]   On the energetic stability and electrochemistry of Li2MnSiO4 polymorphs [J].
Arroyo-deDompablo, M. E. ;
Dominko, R. ;
Gallardo-Amores, J. M. ;
Dupont, L. ;
Mali, G. ;
Ehrenberg, H. ;
Jamnik, J. ;
Moran, E. .
CHEMISTRY OF MATERIALS, 2008, 20 (17) :5574-5584
[2]   Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations -: art. no. 174103 [J].
Carlier, D ;
Ménétrier, M ;
Grey, CP ;
Delmas, C ;
Ceder, G .
PHYSICAL REVIEW B, 2003, 67 (17)
[3]   Structure and electrochemical performance of Li2MnSiO4 and Li2FeSiO4 as potential Li-battery cathode materials [J].
Dominko, R ;
Bele, M ;
Gaberscek, M ;
Meden, A ;
Remskar, M ;
Jamnik, J .
ELECTROCHEMISTRY COMMUNICATIONS, 2006, 8 (02) :217-222
[4]   QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].
Giannozzi, Paolo ;
Baroni, Stefano ;
Bonini, Nicola ;
Calandra, Matteo ;
Car, Roberto ;
Cavazzoni, Carlo ;
Ceresoli, Davide ;
Chiarotti, Guido L. ;
Cococcioni, Matteo ;
Dabo, Ismaila ;
Dal Corso, Andrea ;
de Gironcoli, Stefano ;
Fabris, Stefano ;
Fratesi, Guido ;
Gebauer, Ralph ;
Gerstmann, Uwe ;
Gougoussis, Christos ;
Kokalj, Anton ;
Lazzeri, Michele ;
Martin-Samos, Layla ;
Marzari, Nicola ;
Mauri, Francesco ;
Mazzarello, Riccardo ;
Paolini, Stefano ;
Pasquarello, Alfredo ;
Paulatto, Lorenzo ;
Sbraccia, Carlo ;
Scandolo, Sandro ;
Sclauzero, Gabriele ;
Seitsonen, Ari P. ;
Smogunov, Alexander ;
Umari, Paolo ;
Wentzcovitch, Renata M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)
[5]   Crystal-Structure Determination of Powdered Paramagnetic Lanthanide Complexes by Proton NMR Spectroscopy [J].
Kervern, Gwendal ;
D'Aleo, Anthony ;
Toupet, Loic ;
Maury, Olivier ;
Emsley, Lyndon ;
Pintacuda, Guido .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2009, 48 (17) :3082-3086
[6]   Determining the lithium local environments in the lithium manganates LiZn0.5Mn1.5O4 and Li2MnO3 by analysis of the 6Li MAS NMR spinning sideband manifolds [J].
Lee, YJ ;
Grey, CP .
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (14) :3576-3582
[7]   The lithium intercalation compound Li2CoSiO4 and its behaviour as a positive electrode for lithium batteries [J].
Lyness, Christopher ;
Delobel, Bruno ;
Armstrong, A. Robert ;
Bruce, Peter G. .
CHEMICAL COMMUNICATIONS, 2007, (46) :4890-4892
[8]   CALCULATION OF MAGIC-ANGLE SPINNING NUCLEAR MAGNETIC-RESONANCE SPECTRA OF PARAMAGNETIC SOLIDS [J].
NAYEEM, A ;
YESINOWSKI, JP .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (08) :4600-4608
[9]   Structure of Li2FeSiO4 [J].
Nishimura, Shin-ichi ;
Hayase, Shogo ;
Kanno, Ryoji ;
Yashima, Masatomo ;
Nakayama, Noriaki ;
Yamada, Atsuo .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (40) :13212-13213
[10]   Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material [J].
Nytén, A ;
Abouimrane, A ;
Armand, M ;
Gustafsson, T ;
Thomas, JO .
ELECTROCHEMISTRY COMMUNICATIONS, 2005, 7 (02) :156-160