Geometrical parameterization of the crystal chemistry of P63/m apatites: Comparison with experimental data and ab initio results

Acta Crystallographica Section B: Structural Science

Volumn 61, Issue 6, 2005, Pages 635-655

  Mercier, Patrick H J ^a   Le Page, Yvon ^a   Whitfield, Pamela S ^a   Mitchell, Lyndon D ^a   Davidson, Isobel J ^a   White, T J ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION; COMPUTER SIMULATION; CRYSTAL LATTICES; CRYSTAL STRUCTURE; GEOMETRY; MATHEMATICAL MODELS;

AB INITIO SIMULATION; APATITES; ATOM COORDINATES; GEOMETRICAL PARAMETERIZATION;

SINGLE CRYSTALS;

APATITE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CRYSTALLIZATION;

APATITES; CRYSTALLIZATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 33744493048     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768105031125     Document Type: Article

References (61)

1. Akao, M., Aoki, H., Innami, Y., Minamikata, S. & Yamada, T. (1989). Iyo Kizai Kenkyusho Hokoku, Tokyo Ika Shika Daigaku, 23, 2529.
2. Alberius-Henning, P., Mattsson, C. & Lidin, S. (2000). Z. Kristallogr. 215, 345-346.
3. Alberius-Henning, P., Moustiakimov, M. & Lidin, S. (2000). J. Solid State Chem. 150, 154-158.
4. Belokoneva, E. L., Troneva, E. A., Demyanets, L. N., Duderov, N. G. & Below, N. V. (1982). Kristallografiya, 27, 793-794.
5. Bigi, A., Ripamonti, A., Bruckner, S., Gazzano, M., Roveri, N. & Thomas, S. A. (1989). Acta Cryst. B45, 247-251.
6. Boer, B. G. de, Sakthivel, A., Cagle, J. R. & Young, R. A. (1991). Acta Cryst. B47, 683-692.
7. Calos, N. J. & Kennard, C. H. L. (1990). Z. Kristallogr. 191, 125-129.
8. Carrillo-Cabrera, W. & von Schnering, H. G. (1999). Z. Anorg. Allg. Chem. 625, 183-185.
9. Chen, X., Wright, J. V., Conca, J. L. & Peurrung, L. M. (1997). Water Air Soil Pollut. 98, 57-78.
10. Christy, A. G., Alberius-Henning, P. & Lidin, S. A. (2001). J. Solid State Chem. 156, 88-100.
11. Crannell, B. S., Eighmy, T. T., Krzanowski, J. E., Eusden, J. D. Jr, Shaw, E. L. & Francis, C. A. (2000). Waste Manag. 20, 135- 148.
12. Comodi, P., Liu, Y., Zanazzi, P. F. & Montagnoli, M. (2001). Phys. Chem. Miner. 28, 219-224.
13. Corker, D. L., Chai, B. H. T., Nicholls, J. & Loutts, G. B. (1995). Acta Cryst. C51, 549-551.
14. Dai, Y. & Hughes, J. M. (1989). Can. Mineral 27, 189-192.
15. Dai, Y., Hughes, J. M. & Moore, P. B. (1991). Can. Mineral. 29, 369-376.
16. Dardenne, K., Vivien, D. & Huguenin, D. (1999). J. Solid State Chem. 146, 464-472.
17. Davidson, E. R. (1983). Methods in Computational Molecular Physics, Vol. 113, NATO Advanced Study Institute, Series C, edited by G. H. F. Diercksen and S. Wilson, p. 95. New York: Plenum Press.
18. Donnay, J. D. H. & Ondik, H. (1972-1983). Editors. Crystal Data Determinative Tables, 6 volumes. US Department of Commerce, National Bureau of Standards, Washington, DC, USA.
19. Dong, Z. & White, T. J. (2004a). Acta Cryst. B60, 138-145.
20. Dong, Z. & White, T. J. (2004b). Acta Cryst. B60, 146-154.
21. Dong, Z., White, T. J., Wei, B. & Laursen, K. (2002). J. Am. Ceram. Soc. 85, 2515-2522.
22. Eighmy, T. T., Crannell, B. S., Krzanowski, J. E., Butler, L. G., Cartledge, F. K., Emery, E. F., Eusden, J. D. Jr, Shaw, E. L. & Francis, C. A. (1998). Waste Manag. 18, 513-524.
23. Elliott, J. C. (1994). Structure and Chemistry of the Apatites and other Calcium Orthophosphates. Amsterdam: Elsevier.
24. Elliot, J. C, Dykes, E. & Mackie, P. E. (1981). Acta Cryst. B37, 435438.
25. Felsche, J. (1972). J. Solid State Chem. 5, 266-275.
26. Ferraris, C., White, T. J., Plévert, J. & Wegner, R. (2005). Phys. Chem. Miner. 32, 485-492.
27. Hashimoto, H. & Matsumoto, T. (1998). Z. Kristallogr. 213, 585-590.
28. Hata, M., Marumo, F., Wai, S. & Aoki, H. (1979). Acta Cryst. B35, 2382-2384.
29. Hawthorne, F. C. (1994). Acta Cryst. B50, 481-510.
30. Ioannidis, T. A. & Zouboulis, A. I. (2003). J. Hazard. Mater. B, 97, 173-191.
31. Ivanov, A., Simonov, M. A. & Belov, N. (1976). Zh. Strukt. Khim. 17, 375-378.
32. Kim, J. Y. (2001). PhD dissertation. School of Chemistry, The University of Sydney, Australia.
33. Kim, J. Y., Dong, Z. & White, T. J. (2005). J. Am. Ceram. Soc. 88, 1253-1260.
34. Kim, J. Y., Fenton, R. R., Hunter, B. A. & Kennedy, B. J. (2000). Aust. J. Chem. 53, 679-686.
35. Kohn, M. J., Rakovan, J. & Hughes, J. M. (2002). Editors. Phosphates: Geochemical, Geobiological, and Materials Importance. Reviews in Mineralogy and Geochemistry, Vol. 48. Mineralogical Society of America, Washington, DC, USA.
36. Kresse, G. (1993). PhD thesis. Technische Universita Wien, Austria.
37. Kresse, G. & Hafner, J. (1993). Phys. Rev. B, 48, 13115-13118.
38. Kresse, G. & Hafner, J. (1994). Phys. Rev. B, 49, 14251-14269.
39. Kresse, G. & Joubert, J. (1999). Phys. Rev. B, 59, 1758-1775.
40. Le Page, Y. & Rodgers, J. (2005). J. Appl. Cryst. 38, 697-705.
41. Le Page, Y., Saxe, P. & Rodgers, J. (2002). Acta Cryst. B58, 349-357.
42. Mackie, P. E. & Young, R. A. (1973). J. Appl Cryst. 6, 26-31.
43. Majid, C. A. & Hussain, M. A. (1996). Proc. Pakistan Acad. Sci. 33, 11-17.
44. Mathew, M., Mayer, I., Dickens, B. & Schroeder, L. W. (1979). J. Solid State Chem. 28, 79-95.
45. McConnell, D. (1973). Apatite. Its Crystal Chemistry, Mineralogy, Utilization and Geologic and Biologic Occurrences. New York, USA: Springer.
46. Methfessel, M. & Paxton, A. T. (1989). Phys. Rev. B, 40, 3616-3621.
47. Monkhorst, H. J. & Pack, J. D. (1976). Phys. Rev. B, 13, 5188-5192.
48. Nötzold, D. & Wulff, H. (1998). Powder Diffr. 13, 70- 73.
49. Nötzold, D., Wulff, H. & Herzog, G. (1994). J. Alloys Compds, 215, 281-288.
50. Pan, Y. & Fleet, M. E. (2002). Phosphates: Geochemical, Geobiological, and Materials Importance, Vol. 48, Reviews in Mineralogy and Geochemistry, edited by M. J. Kohn, J. Rakovan & J. M. Hughes, pp. 13-49. Mineralogical Society of America, Washington, DC, USA.
51. Rouse, R. C, Dunn, P. J. & Peacor, D. R. (1984). Am. Mineral. 69, 920-927.
52. Saenger, A. T. & Kuhs, W. F. (1992). Z. Kristallogr. 199, 123-148.
53. Slater, P. R., Sansom, J. E. H. & Tolchard, J. R. (2004). Chem. Rec. 4, 373-384.
54. Sudarsanan, K. & Young, R. A. (1974). Acta Cryst. B30, 1381-1386.
55. Sudarsanan, K., Young, R. A. & Donnay, J. D. H. (1973). Acta Cryst. B29, 808-813.
56. Sudarsanan, K., Mackie, P. E. & Young, R. A. (1972). Mater. Res. Bull. 7, 1331-1338.
57. Trotter, J. & Barnes, W. H. (1958). Can. Mineral. 6, 161-173.
58. Valsami-Jones, E., Ragnarsdottir, K. V., Putnis, A., Bosbach, D., Kemp, A. J. & Gressey, G. (1998). Chem. Geol. 151, 215-233.
59. White, T. J., Ferraris, C., Kim, J. & Madhavi, S. (2005). Apatite - An Adaptive Framework Structure, in Reviews in Mineralogy and Geochemistry, Vol. 57, Micro- and Mesoporous Mineral Phases, edited by G. Ferraris & S. Merlino, pp. 307-373. Mineralogical Society of America and Geochemical Society, Washington, DC, USA.
60. White, T. J. & Dong, Z. (2003). Acta Cryst. B59, 1-16.
61. Zhang, P. & Ryan, J. A. (1999). J. Environ. Sci. Technol. 33, 625-630.