AEC: A New Tool for EET, TFDC and Crystal Formula

Abstract:

Atomic Environment Calculation (AEC) is a computation method for calculating atomic environment properties of every atom in any crystal. These properties include types of neighboring atoms and their spatial distribution, bond lengths sorted in an ascending order, atomic space coordination number, and atomic pair coordination number. AEC can output bond data for each type of atom, which is equivalent to giving a description of local cluster structure in the crystal. AEC can also be used to optimize the coordinates of the atoms in the crystal and assemble atoms into simple crystals. AEC calculates atomic environment by means of operating atoms in point groups and self-consistent calculation of coordinate. Any accidental and systematic errors in crystal structure data can be corrected by AEC.

• Periodical: Materials Science Forum (Volume 689)
• Pages: 245-254
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.689.245
• Online since: June 2011
• Authors: Shi Chun Li
• Keywords: Atomic Environment, Crystal Formula, Empirical Electron Theory, Point Group, TFDC

References

[1] R. H. Yu, Chin. Sci. Bull. 23(4)(1978), p.217.

[2] K. J. Cheng and S.Y. Cheng, Prog. Nat. Sci., Vol. 3, No. 5(1993), p.417.

[3] D. Xue and S. Y. Zhang, J. Phys.: Condens. Matter 8(1996), p. (1949).

[4] J. C. Phillips and J. A. Van Vechten, Phys. Rev. Lett. 22(1969), p.705.

[5] I. D. Brown and D. Altermatt, Acta Cryst. B41 (1985), p.244.

[6] T. Hahn, International Tables for X-ray Crystallography, Fifth Edition 2002, Reprint 2005, p.548.

[7] J. F. Herbst, Rev. Mod Phys., 63(4)(1991), p.819.

[8] R. L. Zhang, S. C. Wu and R. H. Yu, Sci. Chin. No. 2A(1988), p.2486.

[9] W. X. Wu, Y. Q. Gao, A. H. Li and W. Li, Acta Phys. Sin., 57(2008), p.197.

[10] S. C. Li, Prog. Nat. Sci., 14(2)(2004), p.113.

[11] P. Berastegui, S. G. Eriksson, L. G. Johansson, M. Kakihana, M. Osada, H. Mazaki, and S. Tochihara, J. Solid State Chem. 127(1996), p.56.

DOI: 10.1006/jssc.1996.0356

[12] Z. J. Wu, Q. B. Meng, S. Y. Zhang, Phys. Rev. 58B(1998), p.958.