New Insights into the crystal and electronic structures of Li 1+xV 1- xO 2 from solid state NMR, pair distribution function analyses, and first principles calculations

Chemistry of Materials

Volumn 24, Issue 15, 2012, Pages 2880-2893

  Pourpoint, Frédérique ^a   Hua, Xiao ^a   Middlemiss, Derek S ^a   Adamson, Paul ^b   Wang, Da ^b   Bruce, Peter G ^b   Grey, Clare P ^a,c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c STONY BROOK UNIVERSITY   (United States)

Author keywords

6,7Li NMR; first principles calculations; LiVO 2; PDF analyses; POST C7; spin lattice interaction; trimer

Indexed keywords

7LI NMR; FIRST-PRINCIPLES CALCULATION; LIVO 2; PDF ANALYSES; POST-C7; SPIN-LATTICE INTERACTIONS; TRIMER;

ANODES; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; OLIGOMERS;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 84865120390     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm300662m     Document Type: Article

References (44)

1. Mizushima, K.; Jones, P. C.; Wiseman, P. J.; Goodenough, J. B. Mater. Res. Bull. 1980, 15, 783-789
2. Thackeray, M. M.; Depicciotto, L. A.; David, W. I. F.; Bruce, P. G.; Goodenough, J. B. J. Solid State Chem. 1987, 67, 285-290
3. Depicciotto, L. A.; Thackeray, M. M.; Pistoia, G. Solid State Ionics 1988, 28, 1364-1370
4. Dahn, J. R.; Vonsacken, U.; Juzkow, M. W.; Aljanaby, H. J. Electrochem. Soc. 1991, 138, 2207-2211
5. Choi, N. S.; Kim, J. S.; Yin, R. Z.; Kim, S. S. Mater. Chem. Phys. 2009, 116, 603-606
6. Song, J. H. J. Power Sources 2010, 195, 6157-6161
7. Armstrong, A. R.; Lyness, C.; Panchmatia, P. M.; Islam, M. S.; Bruce, P. G. Nat. Mater. 2011, 10, 223-229
8. Depicciotto, L. A.; Thackeray, M. M.; David, W. I. F.; Bruce, P. G.; Goodenough, J. B. Mater. Res. Bull. 1984, 19, 1497-1506
9. Du, F.; Li, A.; Liu, D.; Zhan, S.; Hu, F.; Wang, C.; Chen, Y.; Feng, S.; Chen, G. J. Magn. Magn. Mater. 2009, 321, 1975-1979
10. Goodenough, J. B.; Dutta, G.; Manthiram, A. Phys. Rev. B 1991, 43, 10170-10178
11. Pen, H. F.; vandenBrink, J.; Khomskii, D. I.; Sawatzky, G. A. Phys. Rev. Lett. 1997, 78, 1323-1326
12. Yoshitake, J.; Motome, Y. J. Phys. Soc. Jpn. 2011, 80, 073711
13. Ezhov, S. Y.; Anisimov, V. I.; Pen, H. F.; Khomskii, D. I.; Sawatzky, G. A. Europhys. Lett. 1998, 44, 491-497
14. Kobayashi, K.; Kosuge, K.; Kachi, S. Mater. Res. Bull. 1969, 4, 95-106
15. Onoda, M.; Naka, T.; Nagasawa, H. J. Phys. Soc. Jpn. 1991, 60, 2550-2553
16. Tian, W.; Chisholm, M. F.; Khalifah, P. G.; Jin, R.; Sales, B. C.; Nagler, S. E.; Mandrus, D. Mater. Res. Bull. 2004, 39, 1319-1328
17. Yamakawa, N.; Jiang, M.; Key, B.; Grey, C. P. J. Am. Chem. Soc. 2009, 131, 10525-10536
18. Key, B.; Morcrette, M.; Tarascon, J.-M.; Grey, C. P. J. Am. Chem. Soc. 2011, 133, 503-512
19. Breger, J.; Dupre, N.; Chupas, P. J.; Lee, P. L.; Proffen, T.; Parise, J. B.; Grey, C. P. J. Am. Chem. Soc. 2005, 127, 7529-7537
20. Armstrong, A. R.; Dupre, N.; Paterson, A. J.; Grey, C. P.; Bruce, P. G. Chem. Mater. 2004, 16, 3106-3118
21. Bowden, W.; Grey, C. P.; Hackney, S.; Wang, F.; Paik, Y.; Iltchev, N.; Sirotina, R. J. Power Sources 2006, 153, 265-273
22. Cabana, J.; Shirakawa, J.; Chen, G. Y.; Richardson, T. J.; Grey, C. P. Chem. Mater. 2010, 22, 1249-1262
23. Grey, C. P.; Dupre, N. Chem. Rev. 2004, 104, 4493-4512
24. Tanaka, T.; Kawasaki, Y.; Endou, S.; Kimura, S.; Ideta, Y.; Kishimoto, Y.; Ohno, T.; Katayama, N.; Nohara, M.; Takagi, H. J. Phys. Soc. Jpn. 2009, 78, 054709
25. Kikuchi, J.; Kambe, S.; Yasuoka, H.; Ueda, Y.; Tomimoto, K.; Akimitsu, J. J. Phys. Soc. Jpn. 1991, 60, 3620-3624
26. Takao, K.; Onoda, M. J. Phys.: Condens. Matter 2010, 22, 116003
27. Lee, Y. K.; Kurur, N. D.; Helmle, M.; Johannessen, O. G.; Nielsen, N. C.; Levitt, M. H. Chem. Phys. Lett. 1995, 242, 304-309
28. Hohwy, M.; Jakobsen, H. J.; Eden, M.; Levitt, M. H.; Nielsen, N. C. J. Chem. Phys. 1998, 108, 2686-2694
29. Egami, T.; Billinge, S. J. L. In Pergamon Materials Series; Cahn, R. W., Ed.; Elsevier: Amsterdam, The Netherlands, 2003; Vol. 7.
30. Hammersley, A. FIT2D, V9.129 reference manual V3.1, ESRF internal report 98HA01T; European Synchrotron Radiation Facility (ESRF): Grenoble, France, 1998.
31. Qiu, X.; Thompson, J. W.; Billinge, S. L. J. J. Appl. Crystallogr. 2004, 37, 678
32. Chupas, P. J.; Qui, J. C.; Hanson, P. L.; Grey, C. P.; Billinge, S. L. J. J. Appl. Crystallogr. 2003, 36, 1342-1347
33. Farrow, C. L.; Juhas, P.; Lui, J. W.; Bryndin, E. S.; Bozin, J.; Bloch, T.; Proffen, T.; Billinge, S. J. L. J. Phys.: Condens. Matter 2007, 19, 335219
34. Rodriguez-Carvajal, J. Phys. B 1993, 192, 55-69
35. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovitch-Wilson, C. M.; Pascale, F.; Civarelli, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009.
36. Muscat, J.; Wander, A.; Harrison, N. M. Chem. Phys. Lett. 2001, 342, 397-401
37. Cora, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. In Principles and Applications of Density Functional Theory in Inorganic Chemistry II; Kaltsoyannis, N.; McGrady, J. E., Eds.; Springer: Berlin, Germany, 2004; Vol. 113, pp 171-232.
38. Moreira, I. D. R.; Illas, F.; Martin, R. L. Phys. Rev. B 2002, 65, 155102
39. Feng, X. B.; Harrison, N. M. Phys. Rev. B 2004, 70, 092402
40. Middlemiss, D. S.; Lawton, L. M.; Wilson, C. C. J. Phys.: Condens. Matter 2008, 20, 355231
41. Kim, J.; Middlemiss, D. S.; Chernova, N. A.; Zhu, B. Y. X.; Masquelier, C.; Grey, C. P. J. Am. Chem. Soc. 2010, 132, 16825-16840
42. Carlier, D.; Menetrier, M.; Grey, C. P.; Delmas, C.; Ceder, G. Phys. Rev. B 2003, 67, 174103
43. Mabbs, F. E.; Machin, D. J. Magnetism and Transition Metal Complexes; Dover Publications Inc.: Mineola, NY, 2008.
44. Grey, C. P.; Lee, Y. J. Solid State Sci. 2003, 5, 883-894