Understanding Ionic Conduction and Energy Storage Materials with Bond-Valence-Based Methods

Structure and Bonding

Volumn 158, Issue , 2014, Pages 129-160

  Adams, Stefan ^a   Rao, R Prasada ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Battery materials; Bond valence site energy model; Ion migration pathways; Solid electrolytes

Indexed keywords

EID: 84941090938     PISSN: 00815993     EISSN: 16168550     Source Type: Book Series    
DOI: 10.1007/430_2013_137     Document Type: Article

References (54)

1. Garrett JD, Greedan JE, Faggiani R, Carbotte S, Brown ID (1982) Single-crystal growth and structure determination of Ag16I12P2O7. J Solid State Chem 42:183-190
2. Adams S, Moretzki O, Canadell E (2004) Global instability index optimizations for the localization of mobile protons. Solid State Ion 168:281-290
3. Adams S, Swenson J (2000) Determining ionic conductivity from structural models of fast ionic conductors. Phys Rev Lett 84:4144-4147
4. Adams S, Swenson J (2002) Bond valence analysis of transport pathways in RMC models of fast ion conducting glasses. Phys Chem Chem Phys 4:3179-3184
5. Swenson J, Adams S (2003) Mixed alkali effect in glasses. Phys Rev Lett 90:155507
6. Adams S, Swenson J (2005) Bond valence analysis of reverse Monte Carlo produced structural models: a way to understand ion conduction in glasses. J Phys Condens Matter 17:S87
7. Hall A, Adams S, Swenson J (2006) Comparative study of ion conducting pathways in borate glasses. Phys Rev B 74:174205
8. Müller C, Zienicke E, Adams S, Habasaki J, Maass P (2006) Comparison of ion sites and diffusion paths in glasses obtained by molecular dynamics simulations and bond valence analysis. Phys Rev B 75:014203
9. Adams S, Prasada Rao R (2009) Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes. Phys Chem Chem Phys 11: 3210-3216
10. Avdeev M, Sale M, Adams S, Prasada Rao R (2012) Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method. Solid State Ion 225:43-46
11. Adams S (2006) From bond valence maps to energy landscapes for mobile ions in ion-conducting solids. Solid State Ion 177:1625-1630
12. Waltersson K (1978) A method, based upon Bond-Strength calculations, for finding probable lithium sites in crystal structures. Acta Crystallogr A34:901-905
13. Withers RL, Schmid S, Thompson JG (1998) Compositionally and/or displacively flexible systems and their underlying crystal chemistry. Prog Solid State Ch 26:1-96
14. Van Smaalen S (1999)Atomic valences in aperiodic crystals studied by the bond valencemethod. In: Jelsi DA, George TF (eds) Computational studies of new materials. World Scientific, Singapore, pp 273-294
15. Adams S, Ehses KH, Spilker J (1993) Proton ordering in the Peierls distorted hydrogen molybdenum bronze H0.33MoO3: structure and physical properties. Acta Crystallogr B 49: 958-967
16. Adams S (2013) Practical considerations in determining bond valence parameters. Struct Bond. doi:10.1007/430-2013-96
17. Adams S, Prasada Rao R (2011) High power lithium ion battery materials by computational design. Phys Status Solidi A 208:1746-1753
18. Adams S, Swenson J (2000) Migration pathways in Ag-based superionic glasses and crystals investigated by the bond valence method. Phys Rev B 63:054201
19. Radaev SF, Fink L, Trömel M (1994) Bond valences for halides and oxides based on geometrical coordination. Z Kristallogr Suppl 8:628
20. Sale M, Avdeev M (2012) 3DBVSMAPPER: a program for automatically generating bondvalence sum landscapes. J Appl Crystallogr 45:1054-1056
21. Levi E, Gershinski G, Aurbach D, Isnard O, Ceder G (2009) New insight on the unusually high ionic mobility in Chevrel phases. Chem Mater 21:1390-1399
22. Adams S, Preusser A (1999) Silver ion conduction pathways in Ag5IP2O7. Acta Crystallogr C 55:1741-1743
23. Adams S (1996) Crystal structure and Ag+ conductivity of the solid electrolyte Ag8I4V2O7. Z Kristallogr 211:770-776
24. Wada H, Sato A, Onoda M, Adams S, Tansho M, Ishii M (2002) Phase transition and crystal structure of silver-ion conductor Ag12-nM + nS6 (M Ti, Nb, Ta). Solid State Ion 154: 723-727
25. Adams S (2000) Modelling ion conduction pathways by bond valence pseudopotential maps. Solid State Ion 136(137):1351-1361
26. Adams S, Hariharan K, Maier J (1996) Investigations on silver iodide oxysalt glass ceramics. J Solid State Ionics 86-88:503
27. Cabana J, Ling CD, Oro-Sole J, Gautier D, Tobias G, Adams S, Canadell E, Palacin MR (2004) Antifluorite-type lithium chromium oxide nitrides: synthesis, structure, order, and electrochemical properties. Inorg Chem 43:7050-7060
28. Janssen Y, Middlemiss DS, Bo S-H, Grey CP, Khalifah PG (2012) Structural modulation in the high capacity battery cathode material LiFeBO3. J Am Chem Soc 134:12516-12527
29. Hall A, Adams S, Swenson J (2006) Local dimensionality and intermediate range ordering of conduction pathways in borate glasses. J Non-Cryst Solids 352:5164-5169
30. Prasada Rao R, Tho TD, Adams S (2011) Ion transport pathways in molecular dynamics simulated alkali silicate glassy electrolytes. Solid State Ion 192:25-29
31. Kamitsos EI, Chryssikos GD (1998) Alkali sites in glass. Solid State Ion 105:75-85
32. Hall A, Swenson J, Adams S, Meneghini C (2008) Mixed mobile Ion effect and cooperative motions in silver-sodium phosphate glasses. Phys Rev Lett 101:195901
33. Tho TD, Prasada Rao R, Adams S (2012) Structure property correlation in lithium borophosphate glasses. Eur Phys J E 35:8
34. Adams S, Prasada Rao R (2012) Ion transport and phase transition in Li7-xLa3(Zr2-xMx)O12 (M Ta5+, Nb5+, x 0, 0.25). J Mater Chem 22:1426-1434
35. Geiger CA, Alekseev E, Lazic B, Fisch M, Armbruster T, Langner R, Fechtelkord M, Kim N, Pettke T, Weppner W (2011) Inorg Chem 50:1089-1097
36. Awaka J, Takashima A, Kataoka K, Kijima N, Idemoto Y, Akimoto J (2011) Crystal structure of fast lithium-ion-conducting cubic Li7La3Zr2O12. Chem Lett 40:60-62
37. Kamaya N, Homma K, Yamakawa Y (2011) A lithium superionic conductor. Nat Mater 10: 682-686
38. Adams S, Prasada Rao R (2012) Structural requirements for fast lithium migration in Li10GeP2S12. J Mater Chem 22:7687-7691
39. Mo Y, Ong SP, Ceder G (2012) First principles study of the Li10GeP2S12 Lithium super ionic conductor material. Chem Mater 24:15-17
40. Ong SP, Shyue P, Mo YF, Richards WD, Miara L, Lee HS, Ceder G (2013) Phase stability, electrochemical stability and ionic conductivity of the Li10 +/ 1MP2X12 (M Ge, Si, Sn, Al or P, and X O, S or Se) family of superionic conductors. Energ Environ Sci 6:148-156
41. Kuhn A, Köhler J, Lotsch BV (2013) Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12. Phys Chem Chem Phys 15:11620-11622
42. Adams S (2012) Ultrafast lithium migration in surface modified LiFePO4. Appl Energ 90: 323-328
43. Barker J, Gover RKB, Burns P, Bryan AJ (2005) Performance evaluation of lithium vanadium fluorophosphate in lithium metal and lithium-ion cells. J Electrochem Soc 152:A1776
44. Recham N, Chotard J-N, Dupont L, Delacourt C, Walker W, Armand M, Tarascon J-M (2010) A 3.6 V lithium-based fluorosulphate insertion positive electrode for lithium ion batteries. Nat Mater 9:68-74
45. Barpanda P, Recham N, Chotard JN, Djellab K, Walker W, Armand M, Tarascon J-M (2010) Structure and electrochemical properties of novel mixed Li(Fe1-xMx)SO4F (M Co, Ni, Mn) phases fabricated by low temperature ionothermal synthesis. J Mater Chem 20: 1659-1668
46. Anurova NA, Blatov VA, Ilyushin GD, Blatova OA, Ivanov-Schitz AK, Dem'yanets LN (2008) Migration maps of Li+ cations in oxygen-containing compounds. Solid State Ion 179: 2248-2254
47. Spackman MA, McKinnon JJ (2002) Fingerprinting molecular interactions in molecular crystals. Cryst Eng Comm 4:378-392
48. McKinnon JJ, Spackman MA, Mitchell AS (2004) Novel tools for visualizing and exploring intermolecular interactions in molecular crystals. Acta Crystallogr B 60:627-668
49. Wolff SK, Grimwood DJ, McKinnon JJ, Turner MJ, Jayatilaka D, Spackman MA (2010) CrystalExplorer (version 3.0). University of Western Australia, Australia
50. Turner MJ, McKinnon JJ, Jayatilaka D, Spackman MA (2011) Visualisation and characterization of voids in crystalline materials. Cryst Eng Comm 13:1804-1813
51. Filsø MØ, Turner MJ, Gibbs GV, Adams S, Spackman MA, Iversen BB (2013) Visualizing Lithium-ion migration pathways in battery materials. Chemistry-A European Journal 19: 15535-15544
52. Mazza D, Ronchetti S, Bohnke O, Duroy H, Fourquet JL (2002) Modeling Li-ion conductivity in fast ionic conductor La2/3 xLi3xTiO3. Solid State Ion 149:81-88
53. Ouerfelli N, Guesmi A, Mazza D, Zid MF, Driss A (2008) Arsenate Na3Fe2(AsO4)3: structural study of the low temperature forms and property simulation of alkaline cation conduction. Acta Crystallogr C 64:I41-I44
54. Mounir F, Karima H-N, Ben Saad K, Ferid M (2012) Modeling Li-ion conductivity in LiLa (PO3)4 powder. Physica B 407:2593-2600