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Title: High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li{sub 2}MnO{sub 3}-Li[Ni{sub 1/2}Mn{sub 1/2}]O{sub 2} solid solution

Abstract

X-ray diffraction patterns of Li[Li{sub (1-2x)/3}Ni{sub x}Mn{sub 2/3-x/3}]O{sub 2} show reflections between 20 deg. and 35 deg., 2{theta} (CuK{alpha}) due to Li{sub 2}MnO{sub 3}-like ordering of the transition metal (Ni, Mn and Li) layers. The ordering is rarely perfect, resulting in characteristic broadening and changes in the intensities of these reflections. {sup 6}Li MAS NMR studies of Li{sub 2}MnO{sub 3} show that the [Li{sub 1/3}Mn{sub 2/3}] layers are well ordered, the disorder arising from the stacking of the layers in the c-direction. DIFFaX was used to model the Li{sub 2}MnO{sub 3} XRD data and extract the stacking fault frequency. The results show that even well-ordered cation layers may show only weak or no superstructure reflections, if there is no or little ordering in the c-direction.

Authors:
 [1];  [1];  [1];  [2];  [3];  [4];  [4];  [5]
  1. Department of Chemistry, SUNY Stony Brook, Stony Brook, NY 11794-3400 (United States)
  2. Advanced Materials for Micro- and Nano-Systems, Singapore-MIT Alliance, Singapore 117576 (Singapore)
  3. (United States)
  4. Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)
  5. Department of Chemistry, SUNY Stony Brook, Stony Brook, NY 11794-3400 (United States). E-mail: cgrey@notes.cc.sunysb.edu
Publication Date:
OSTI Identifier:
20729059
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 178; Journal Issue: 9; Other Information: DOI: 10.1016/j.jssc.2005.05.027; PII: S0022-4596(05)00210-0; Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CATIONS; LAYERS; LITHIUM COMPOUNDS; MANGANESE COMPOUNDS; NICKEL COMPOUNDS; NUCLEAR MAGNETIC RESONANCE; OXIDES; REFLECTION; RESOLUTION; SOLID SOLUTIONS; STACKING FAULTS; X-RAY DIFFRACTION

Citation Formats

Breger, Julien, Jiang Meng, Dupre, Nicolas, Meng, Ying S., Massachusetts Institute of Technology, Cambridge, MA 02139, Yang, S.-H., Ceder, Gerbrand, and Grey, Clare P. High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li{sub 2}MnO{sub 3}-Li[Ni{sub 1/2}Mn{sub 1/2}]O{sub 2} solid solution. United States: N. p., 2005. Web. doi:10.1016/j.jssc.2005.05.027.
Breger, Julien, Jiang Meng, Dupre, Nicolas, Meng, Ying S., Massachusetts Institute of Technology, Cambridge, MA 02139, Yang, S.-H., Ceder, Gerbrand, & Grey, Clare P. High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li{sub 2}MnO{sub 3}-Li[Ni{sub 1/2}Mn{sub 1/2}]O{sub 2} solid solution. United States. doi:10.1016/j.jssc.2005.05.027.
Breger, Julien, Jiang Meng, Dupre, Nicolas, Meng, Ying S., Massachusetts Institute of Technology, Cambridge, MA 02139, Yang, S.-H., Ceder, Gerbrand, and Grey, Clare P. Thu . "High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li{sub 2}MnO{sub 3}-Li[Ni{sub 1/2}Mn{sub 1/2}]O{sub 2} solid solution". United States. doi:10.1016/j.jssc.2005.05.027.
@article{osti_20729059,
title = {High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li{sub 2}MnO{sub 3}-Li[Ni{sub 1/2}Mn{sub 1/2}]O{sub 2} solid solution},
author = {Breger, Julien and Jiang Meng and Dupre, Nicolas and Meng, Ying S. and Massachusetts Institute of Technology, Cambridge, MA 02139 and Yang, S.-H. and Ceder, Gerbrand and Grey, Clare P.},
abstractNote = {X-ray diffraction patterns of Li[Li{sub (1-2x)/3}Ni{sub x}Mn{sub 2/3-x/3}]O{sub 2} show reflections between 20 deg. and 35 deg., 2{theta} (CuK{alpha}) due to Li{sub 2}MnO{sub 3}-like ordering of the transition metal (Ni, Mn and Li) layers. The ordering is rarely perfect, resulting in characteristic broadening and changes in the intensities of these reflections. {sup 6}Li MAS NMR studies of Li{sub 2}MnO{sub 3} show that the [Li{sub 1/3}Mn{sub 2/3}] layers are well ordered, the disorder arising from the stacking of the layers in the c-direction. DIFFaX was used to model the Li{sub 2}MnO{sub 3} XRD data and extract the stacking fault frequency. The results show that even well-ordered cation layers may show only weak or no superstructure reflections, if there is no or little ordering in the c-direction.},
doi = {10.1016/j.jssc.2005.05.027},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 9,
volume = 178,
place = {United States},
year = {2005},
month = {9}
}