Density functional theory-based bond pathway decompositions of hyperfine shifts: Equipping solid-state NMR to characterize atomic environments in paramagnetic materials

Chemistry of Materials

Volumn 25, Issue 9, 2013, Pages 1723-1734

  Middlemiss, Derek S ^a   Ilott, Andrew J ^b   Clément, Raphaële J ^a   Strobridge, Fiona C ^a   Grey, Clare P ^a,b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

batteries; density functional theory; disorder; electrode phases; energy materials; Fermi contact; hyperfine interactions; Jahn Teller effect; nuclear magnetic resonance; paramagnetism; transition metals

Indexed keywords

DISORDER; ENERGY MATERIALS; FERMI CONTACT; HYBRID DENSITY FUNCTIONAL THEORY; HYPERFINE INTERACTIONS; POSITIVE ELECTRODES; SOLID-STATE NUCLEAR MAGNETIC RESONANCE; STRUCTURAL COMPLEXITY;

COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRODES; JAHN-TELLER EFFECT; LITHIUM; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLIVINE; PARAMAGNETIC MATERIALS; PARAMAGNETISM; SOLAR CELLS; SOLID STATE PHYSICS; TRANSITION METALS;

COBALT COMPOUNDS;

EID: 84877780992     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm400201t     Document Type: Article

References (73)

1. Mackenzie, K. J. D.; Smith, M. E. Multinuclear Solid-State NMR of Inorganic Materials; Elsevier Science: Oxford, U.K., 2002.
2. Laws, D. D.; Bitter, H. M.; Jerschow, A. Angew. Chem., Int. Ed. 2002, 41, 3096
3. Ando, I.; Webb, G. A. Theory of NMR Parameters; Academic Press: London, U.K., 1983.
4. Grey, C. P.; Dupré, N. Chem. Rev. 2004, 109, 4493
5. Kim, J.; Middlemiss, D. S.; Chernova, N. A.; Zhu, B. Y. X.; Masquelier, C.; Grey, C. P. J. Am. Chem. Soc. 2010, 132, 16825
6. Clément, R. J.; Pell, A. J.; Middlemiss, D. S.; Strobridge, F. C.; Miller, J. K.; Whittingham, M. S.; Emsley, L.; Grey, C. P.; Pintacuda, G. J. Am. Chem. Soc. 2012, 134, 17178
7. Chazel, C.; Ménétrier, M.; Croguennec, L.; Delmas, C. Inorg. Chem. 2006, 45, 1884
8. Tucker, M. C.; Doeff, M. M.; Richardson, T. J.; Fiñoner, R.; Cairns, E. J.; Reimer, J. A. J. Am. Chem. Soc. 2002, 124, 3832
9. Davis, L. J. M.; Ellis, B. L.; Ramesh, T. N.; Nazar, L. F.; Bain, A. D.; Goward, G. R. J. Phys. Chem. C 2011, 115, 22603
10. Phillips, B. L. Crystallography and NMR: Applications to Geochemistry, Encyclopedia of Nuclear Magnetic Resonance; Wiley: New York, 2009.
11. Stebbins, J. F. Quadrupolar NMR in the Earth Sciences. In NMR of Quadrupolar Nuclei in Solid Materials; Wasylishen, R. E.; Ashbrook, S. E.; Wimperis, S., Eds.; John Wiley and Sons: Chichester, U.K., 2012.
12. Kim, J.; Nielsen, U. G.; Grey, C. P. J. Am. Chem. Soc. 2008, 130, 1285
13. Kim, J.; Grey, C. P. Chem. Mater. 2010, 22, 5453
14. Kim, J.; Li, W.; Phillips, B. L.; Grey, C. P. Energy Environ. Sci. 2011, 4, 4298
15. Polito, L.; Colombo, M.; Monti, D.; Melato, S.; Caneva, E.; Prosperi, D. J. Am. Chem. Soc. 2008, 130, 12712
16. Palke, A. C.; Stebbins, J. F. Am. Mineral. 2011, 96, 1343
17. Palke, A. C.; Stebbins, J. F. Am. Mineral. 2011, 96, 1090
18. Leznoff, D. B.; Mund, G. Paramagnetic Organometallic Complexes, Encyclopedia of Inorganic Chemistry; Wiley: Chichester, U.K., 2006.
19. Otting, G. Ann. Rev. Biophys. 2010, 39, 387
20. Reimer, J. A. Solid State Nucl. Magn. Reson. 2010, 37, 3
21. Mui, S.; Ramaswamy, K.; Hayes, S. E. Phys. Rev. B 2007, 75, 195207
22. Dóra, B.; Simon, F. Phys. Status Solidi B 2010, 247, 2935
23. Criger, B.; Passante, G.; Park, D.; Laflamme, R. Philos. Trans. R. Soc., A 2012, 370, 4620
24. Davis, L. J. M.; Heinmaa, I.; Goward, G. R. Chem. Mater. 2010, 22, 769
25. Cahill, L. S.; Yin, S.-C.; Samoson, A.; Heinmaa, I.; Nazar, L. F.; Goward, G. R. Chem. Mater. 2005, 17, 6560
26. Mali, G.; Meden, A.; Dominko, R. Chem. Commun. 2010, 46, 3306
27. Mali, G.; Sirisopanaporn, C.; Masquelier, C.; Hanzel, D.; Dominko, R. Chem. Mater. 2011, 23, 2735
28. Zhang, Y.; Castets, A.; Carlier, D.; Ménétrier, M.; Boucher, F. J. Phys. Chem. C 2012, 116, 17393
29. Castets, A.; Carlier, D.; Zhang, Y.; Boucher, F.; Méné trier, M. J. Phys. Chem. C 2012, 116, 18002
30. Pourpoint, F.; Hua, X.; Middlemiss, D. S.; Adamson, P.; Wang, D.; Bruce, P. G.; Grey, C. P. Chem. Mater. 2012, 24, 2880
31. Carlier, D.; Ménétrier, M.; Grey, C. P.; Delmas, C.; Ceder, G. Phys. Rev. B 2003, 67, 174103
32. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, Ph.; Llunell, M. CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009.
33. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571
34. Muscat, J.; Wander, A.; Harrison, N. M. Chem. Phys. Lett. 2001, 342, 397
35. Cora, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Struct. Bonding (Berlin) 2004, 113, 171
36. Feng, X. B.; Harrison, N. M. Phys. Rev. B 2004, 70, 092402
37. Middlemiss, D. S.; Lawton, L. M.; Wilson, C. C. J. Phys.: Condens. Matter 2008, 20, 335231
38. Moreira, I. D. R.; Illas, F.; Martin, R. L. Phys. Rev. B 2002, 65, 155102
39. Alcántara, R.; Lavela, P.; Relaño, P. L.; Tirado, J. L. Inorg. Chem. 1998, 37, 264
40. Zhu, B. Y.; Chen, G.; Grey, C. P., unpublished.
41. Delmas, C.; Saadoune, I. Solid State Ionics 1992, 53, 370
42. Zhecheva, E.; Stoyanova, R. Solid State Ionics 1993, 66, 143
43. Zhecheva, E.; Stoyanova, R.; Alcántara, R.; Lavela, P.; Tirado, J.-L. Pure Appl. Chem. 2002, 74, 1885
44. Dyer, L. D.; Borie, B. S.; Smith, G. P. J. Am. Chem. Soc. 1954, 76, 1499
45. Rougier, A.; Delmas, C.; Chadwick, A. V. Solid State Commun. 1995, 94, 123
46. Chung, J.-H.; Proffen, Th.; Shamoto, S.; Ghorayeb, A. M.; Croguennec, L.; Tian, W.; Sales, B. C.; Jin, R.; Mandrus, D.; Egami, T. Phys. Rev. B 2005, 71, 064410
47. Marianetti, C. A.; Morgan, D.; Ceder, G. Phys. Rev. B 2001, 63, 224304
48. Mukai, K.; Sugiyama, J. Chem. Lett. 2009, 38, 944
49. Chazel, C.; Ménétrier, M.; Croguennec, L.; Delmas, C. Magn. Reson. Chem. 2005, 43, 849
50. Chen, Z.; Zou, H.; Zhu, X.; Zou, J.; Cao, J. J. Solid State Chem. 2011, 184, 1784
51. Nakai, I.; Takahashi, K.; Shiraishi, Y.; Nakagome, T.; Nishikawa, F. J. Solid State Chem. 1998, 140, 145
52. Carlier, D.; Ménétrier, M.; Delmas, C. J. Mater. Chem. 2001, 11, 594
53. Pan, C.; Lee, Y. J.; Ammundsen, B.; Grey, C. P. Chem. Mater. 2002, 14, 2289
54. Blundell, S. Magnetism in Condensed Matter; Oxford University Press: Oxford, U.K., 2001.
55. Gong, Z.; Yang, Y. Energy Environ. Sci. 2011, 4, 3223
56. Morgan, D.; Van der Ven, A.; Ceder, G. Electrochem. Solid-State Lett. 2004, 7, A30
57. Nishimura, S.-I.; Kobayashi, G.; Ohoyama, K.; Kanno, R.; Yashima, M.; Yamada, A. Nat. Mater. 2008, 7, 707
58. Ellis, B. L.; Lee, K. T.; Nazar, L. F. Chem. Mater. 2010, 22, 691
59. Yamada, A.; Koizumi, H.; Nishimura, S.-I.; Sonoyama, N.; Kanno, R.; Yonemura, M.; Nakamura, T.; Kobayashi, Y. Nat. Mater. 2006, 5, 357
60. Delmas, C.; Maccario, M.; Croguennex, L.; Le Cras, F.; Weill, F. Nat. Mater. 2008, 7, 665
61. Brunetti, G.; Robert, D.; Bayle-Guillermaud, P.; RouvieÌre, J. L.; Rauch, E. F.; Martin, J. F.; Colin, J. F.; Bertin, F.; Cayron, C. Chem. Mater. 2011, 23, 4515
62. Ellis, B.; Perry, L. K.; Ryan, D. H.; Nazar, L. F. J. Am. Chem. Soc. 2006, 128, 11416
63. Malik, R.; Zhou, F.; Ceder, G. Nat. Mater. 2011, 10, 587
64. Chernova, N. A.; Nolis, G. M.; Omenya, F. O.; Zhou, H.; Li, Z.; Whittingham, M. S. J. Mater. Chem. 2011, 21, 9865
65. Ehrenberg, H.; Bramnik, N. N.; Senyshyn, A.; Fuess, H. Solid State Sci. 2009, 11, 18
66. Yamada, A.; Takei, Y.; Koizumi, H.; Sonoyama, N.; Kanno, R. Chem. Mater. 2006, 18, 804
67. Bertini, I.; Luchinat, C.; Parigi, G. Prog. Nucl. Magn. Reson. Spectrosc. 2002, 40, 249
68. Mali, G.; Rangus, M.; Sirisopanaporn, C.; Dominko, R. Solid State Nucl. Magn. Reson. 2012, 42, 33
69. Wilcke, S. L.; Lee, Y.-J.; Cairns, E. J.; Reimer, J. A. Appl. Magn. Reson. 2007, 32, 547
70. Strobridge, F. C.; Middlemiss, D. S.; Leskes, M.; Hanna, J. V.; Samoson, A.; Grey, C. P., unpublished.
71. Julien, C. M.; Ait-Salah, A.; Mauger, A.; Gendron, F. Ionics 2006, 12, 21
72. Coey, J. Magnetism and Magnetic Materials; Cambridge University Press: Cambridge, U.K., 2009.
73. Cabana, J.; Shirakawa, J.; Chen, G.; Richardson, T. J.; Grey, C. P. Chem. Mater. 2010, 22, 1249