Structure maps for A I 4 A II 6(BO 4) 6X 2 apatite compounds via data mining

Acta Crystallographica Section B: Structural Science

Volumn 68, Issue 1, 2012, Pages 24-33

  Balachandran, Prasanna V ^a   Rajan, Krishna ^a  

^a Iowa State University   (United States)

Author keywords

apatites; classification; data mining; K means clustering; principal component analysis; site occupancy; structure maps

Indexed keywords

APATITE CRYSTALS; CRYSTALLOGRAPHIC PARAMETERS; DESCRIPTORS; K-MEANS CLUSTERING; KEY PARAMETERS; MULTIVARIATE DATA; PRINCIPAL COMPONENTS; REDUCTION METHOD; ROTATION ANGLES; SITE OCCUPANCY; STRUCTURE MAPS; VECTOR COMPONENTS;

APATITE; CLASSIFICATION (OF INFORMATION); CRYSTAL CHEMISTRY; DATA MINING; PRINCIPAL COMPONENT ANALYSIS;

CRYSTAL STRUCTURE;

EID: 84856503014     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768111054061     Document Type: Article

References (47)

1. Aourag, H., Broderick, S. R. & Rajan, K. (2010). Phys. Status Solidi B, 247, 115-121.
2. Baikie, T., Mercier, P. H. J., Elcombe, M. M., Kim, J. Y., Le Page, Y., Mitchell, L. D., White, T. J. & Whitfield, P. S. (2007). Acta Cryst. B63, 251-256.
3. Baikie, T., Pramana, S. S., Ferraris, C., Huang, Y., Kendrick, E., Knight, K., Ahmad, Z. & White, T. J. (2010). Acta Cryst. B66, 1-16.
4. Balachandran, P. V., Broderick, S. R. & Rajan, K. (2011). Proc. R. Soc. A, 467, 2271-2290.
5. Broderick, S. R., Nowers, J. R., Narasimhan, B. & Rajan, K. (2010). J. Comb. Chem. 12, 270-277.
6. Bürgi, H. B. (1998). Acta Cryst. A54 873-885.
7. Dordević T., Ŝutović S., Stojanović J., Karanović Lj. (2008). Acta Cryst. C64 i82-i86.
8. Elliott, J. C. (1994). Structure and Chemistry of the Apatites and Other Calcium Orthophosphates. New York: Elsevier Science.
9. Flora, N. J., Yoder, C. H. & Jenkins, H. D. (2004). Inorg. Chem. 43, 2340-2345.
10. Gadzuric, S., Suh, C., Gaune-Escard, M. & Rajan, K. (2006). Metall. Trans. A, 37, 3411-3414.
11. George, L., Hrubiak, R., Rajan, K. & Saxena, S. (2009). J. Alloys Compd, 478, 731-735.
12. Grisafe, D. A. & Hummel, F. A. (1970). Am. Mineral. 55, 1131-1145.
13. Han, J. & Kamber, M. (2006). Data Mining: Concepts and Techniques, 2nd ed. California: Morgan Kauffman Publishers.
14. Hauck, J. & Mika, K. (2002). Cryst. Eng. 5, 105-121.
15. Hughes, J. M., Cameron, M. & Crowley, K. D. (1989). Am. Mineral. 74, 870-876.
16. Hughes, J. M. & Rakovan, J. (2002). Rev. Mineral. Geochem. 48, 1-12.
17. Jain, A. K. (2010). Pattern Recognit. Lett. 31, 651-666.
18. Jolliffe, I. T. (2002). Principal Component Analysis. New York: Springer-Verlag.
19. Kim, J. Y., Dong, Z.-L. & White, T. J. (2005). J. Am. Ceram. Soc. 88, 1253-1260.
20. Kleinke, H. & Harbrecht, B. (2000). Z. Anorg. Allg. Chem. 626, 1851-1853.
21. Li, C., Lu, X., Ding, W., Feng, L., Gao, Y. & Guo, Z. (2008). Acta Cryst. B64, 702-707.
22. Matsunaga, K., Inamori, H. & Murata, H. (2008). Phys. Rev. B, 78, 094101.
23. Mercier, P. H. J., Dong, Z., Baikie, T., Le Page, Y., White, T. J., Whitfield, P. S. & Mitchel, L. D. (2007). Acta Cryst. B63, 37-48.
24. Mercier, P. H. J., Le Page, Y., Whitfield, P. S., Mitchell, L. D., Davidson, I. J. & White, T. J. (2005). Acta Cryst. B61, 635-655.
25. Mooser, E. & Pearson, W. B. (1959). Acta Cryst. 12, 1015-1022.
26. Morris, R. J. (2004). Acta Cryst. D60, 2133-2143.
27. Murray-Rust, P. & Motherwell, S. (1978). Acta Cryst. B34, 2534-2546.
28. Pauling, L. (1960). The Nature of the Chemical Bond. New York: Cornell University Press.
29. Pawlak, D. A., Woźniak, K. & Frukacz, Z. (1999). Acta Cryst. B55, 736-744.
30. Pettifor, D. G. (1986). J. Phys. Solid State Phys. 19, 285-313.
31. Pramana, S. S., Klooster, W. T. & White, T. J. (2008). J. Solid State Chem. 181, 1717-1722.
32. Rabe, K. M., Phillips, J. C., Villiars, P. & Brown, I. D. (1992). Phys. Rev. B, 45, 7650-7676.
33. Rajagopalan, A. & Rajan, K. (2007). Combinatorial and High-Throughput Discovery and Optimization of Catalysts and Materials, edited by W. Maier & R. A. Potyrailo. Boca Raton: CRC Press.
34. Rajan, K. (2010). Data Mining in Crystallography-Structure and Bonding Series, edited by D. W. M. Kuleshova & N. Liudmila, Vol. 134, pp. 59-87. Berlin: Springer-Verlag.
35. Rajan, K., Suh, C. & Mendez, P. F. (2009). Data Mining, 1, 361-371.
36. Ringnér, M. (2008). Nat. Biotechnol. 26, 303-304.
37. Shannon, R. D. (1976). Acta Cryst. A32, 751-767.
38. Sugiyama, S. (2007). Phosphorus Res. Bull. 21, 1-8.
39. Suh, C. & Rajan, K. (2005). QSAR Comb. Sci. 24, 114-119.
40. Suh, C. & Rajan, K. (2009). Mater. Sci. Technol. 25, 466-471.
41. Suzuki, T., Ishigaki, K. & Miyake, M. (1984). J. Chem. Soc. Faraday Trans. 1, 80, 3157-3165.
42. Tibshirani, R., Walther, G. & Hastie, T. (2001). J. R. Stat. Soc. Ser. B Stat. Methodol. 63, 411-423.
43. Villars, P. (1984). J. Less-Common Met. 102, 199-211.
44. White, T. J. & ZhiLi, D. (2003). Acta Cryst. B59, 1-16.
45. White, T. J., Ferraris, C., Kim, J. & Madhavi, S. (2005). Rev. Mineral. Geochem. 57, 307-401.
46. Zhang, H., Li, N., Li, K. & Xue, D. (2007). Acta Cryst. B63, 812-818.
47. Zunger, A. (1980). Phys. Rev. B, 22, 5839-5872.