Bond valence sum: A new soft chemical constraint for RMCProfile

Journal of Applied Crystallography

Volumn 42, Issue 2, 2009, Pages 179-184

  Norberg, Stefan T ^a,b   Tucker, Matthew G ^a   Hull, Stephen ^a  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

Bond valence sums; Local crystalline disorder; Reverse Monte Carlo techniques; RMCProfile; Soft chemical constraints; Total scattering

Indexed keywords

EID: 62649090165     PISSN: 00218898     EISSN: 16005767     Source Type: Journal    
DOI: 10.1107/S0021889809004981     Document Type: Article

References (30)

1. Adams, S. & Swenson, J. (2005). J. Phys. Condens. Matter, 17, S87-S101.
2. Argyriou, D. N. (1994). J. Appl. Cryst. 27, 155-158.
3. Billinge, S. J. L. & Thorpe, M. F. (1998). Editors. Local Structure from Diffraction. Dordrecht: Kluwer Academic.
4. Brese, N. E. & O'Keeffe, M. (1991). Acta Cryst. B47, 192-197.
5. Brown, I. D. (1981). Structure and Bonding in Crystals, Vol. 2, edited by M. O'Keeffe & A. Navrotsky, pp. 1-30. New York: Academic Press.
6. Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.
7. Conterio, M. J., Goodwin, A. L., Tucker, M. G., Keen, D. A., Dove, M. T., Peters, L. & Evans, J. S. O. (2008). J. Phys. Condens. Matter, 20, 255225.
8. David, W. I. F. & Shankland, K. (2008). Acta Cryst. A64, 52-64.
9. David, W. I. F., Shankland, K., McCusker, L. B. & Baerlocher, Ch. (2002). Editors. Structure Determination from Powder Diffraction Data. Oxford University Press.
10. Egami, T. & Billinge, S. J. L. (2003). Underneath the Bragg Peaks: Structural Analysis of Complex Materials. Oxford: Elsevier.
11. Hull, S., Smith, R. I., David, W. I. F., Hannon, A. C., Mayers, J. & Cywinski, R. (1992). Physica B, 180-181, 1000-1002.
12. Keen, D. A. (2001). J. Appl. Cryst. 34, 172-177.
13. Krayzman, V., Levin, I. & Tucker, M. G. (2008). J. Appl. Cryst. 41, 705-714.
14. Larson, A. C. & von Dreele, R. B. (2004). General Structure Analysis System (GSAS). Report LAUR 86-748. Los Alamos National Laboratory, New Mexico, USA.
15. Lee, J.-H. & Yoshimura, M. (1999). Solid State Ionics, 124, 185-191.
16. McGreevy, R. L. (2001). J. Phys. Condens. Matter, 13, R877-R913.
17. McGreevy, R. L., Howe, M. A. & Wicks, J. D. (1993). Technical Report. Studsvik Neutron Research Laboratory, Uppsala University, Sweden.
18. McGreevy, R. L. & Pusztai, L. (1988). Mol. Sim. 1, 359-367.
19. Mellergård, A. & McGreevy, R. L. (1999). Acta Cryst. A55, 783-789.
20. Nield, V. M. & Keen, D. A. (2001). Diffuse Neutron Scattering from Crystalline Materials. Oxford University Press.
21. Norberg, S. T. & Ishizawa, N. (2005). Acta Cryst. C61, i99-i102.
22. Proffen, T. & Billinge, S. J. L. (1999). J. Appl. Cryst. 32, 572-575.
23. Rietveld, H. M. (1969). J. Appl. Cryst. 2, 65-71.
24. Sartbaeva, A., Wells, S. A., Thorpe, M. F., Božin, E. S. & Billinge, S. J. L. (2007). Phys. Rev. Lett. 99, 155503.
25. Shannon, R. D. (1976). Acta Cryst. A32, 751-767.
26. Swenson, J. & Adams, S. (2001). Phys. Rev. B, 64, 024204.
27. Tordjman, I.,Masse, R. & Guitel, J. C. (1974). Z. Kristallogr. 139, 103-115.
28. Tucker, M. G., Keen, D. A., Dove, M. T., Goodwin, A. L. & Hui, Q. (2007). J. Phys. Condens. Matter, 19, 335218.
29. Tucker, M. G., Keen, D. A., Dove, M. T. & Trachenko, K. (2005). J. Phys. Condens. Matter, 17, S67-S75.
30. Tucker, M. G., Keen, D. A., Evans, J. S. O. & Dove, M. T. (2007). J. Phys. Condens. Matter, 19, 335215.