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Designing Crystal Structures from Atoms up

Published online by Cambridge University Press:  11 February 2011

Shahab Derakhshan,
Enkhtsetseg Dashjav and
Holger Kleinke
Shahab Derakhshan
Affiliation:
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 E-mail: kleinke@uwaterloo.ca
Enkhtsetseg Dashjav
Affiliation:
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 E-mail: kleinke@uwaterloo.ca
Holger Kleinke
Affiliation:
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 E-mail: kleinke@uwaterloo.ca
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Abstract

A novel structure map was developed for metal-rich pnictides and chalcogenides M2Q, with M being an element of groups 3 – 5, and Q of groups 15 – 16. To date, this family exhibits eleven different structure types, which are separated in well-defined domains in this structure map. The map comprises a combination of atomic factors as the abscissa, namely principal quantum numbers, valence-electrons, and radii, and a structural factor as the ordinate, which is the averaged coordination number of the Q atoms. We demonstrate in this contribution how this new map can be and has been used to predict crystal structures of new materials from atoms up. First attempts to expand this concept towards different stoichiometries are described.

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References

REFERENCES

Mooser, E. and Pearson, W. B., Acta Crystallogr. 12, 1015 (1959).Google Scholar
2. Zunger, A., Phys. Rev. B12, 5839 (1980).Google Scholar
3. Villars, P., J. Less-Common Met. 92, 215 (1983).Google Scholar
4. Pettifor, D. G., Solid State Commun. 51, 31 (1984).Google Scholar
5. Villars, P., Pearson's Handbook, Desk Edition; Amer. Soc. Metals: Materials Park, OH, 1997.Google Scholar
6. Zeng, L. and Franzen, H. F., J. Alloys Compd. 270, 119 (1998).Google Scholar
7. Harbrecht, B., Degen, T., and Conrad, M., J. Alloys Comp. 246, 37 (1997).Google Scholar
8. Harbrecht, B., Conrad, M., Degen, T., and Herbertz, R., J. Alloys Comp. 255, 178 (1997).Google Scholar
9. Maggard, P. A., and Corbett, J. D., Angew. Chem. Int. Ed. 36, 1974 (1997).Google Scholar
10. Weirich, T.E., Hovmöller, S., and Simon, A., N. Struct. Chem. Meet., Sigtuna, Sweden, 44 (1998).Google Scholar
11. Örlygsson, G., and Harbrecht, B., Inorg. Chem. 38, 3377 (1999).Google Scholar
12. Franzen, H. F., and Graham, J., Z. Kristallogr. 123, 133 (1966).Google Scholar
13. Stassen, W. N., Sato, M., and Calvert, L. D., Acta Crystallogr. 26B, 1534 (1970).Google Scholar
14. Willerström, J.-O., Acta Chem. Scand. 38A, 91 (1984).Google Scholar
15. Franzen, H. F. and Smeggil, J. G., Acta Crystallogr. B25, 1736 (1969).Google Scholar
16. Harbrecht, B., Angew. Chem. 101, 1696 (1989).Google Scholar
17. Kleinke, H. and Franzen, H. F., Bol. Soc. Chil. Quím. 42, 421 (1997).Google Scholar
18. Nuss, J. and Jansen, M., Z. Kristallogr. - New Cryst. Struct. 217, 19 (2002).Google Scholar
19. Yao, X., Miller, G. J., and Franzen, H. F., J. Alloys Comp. 183, 7 (1992).Google Scholar
20. Franzen, H. F. and Köckerling, M., Prog. Solid State Chem. 23, 265 (1995).Google Scholar
21. Kleinke, H. and Franzen, H. F., J. Solid State Chem. 136, 221 (1998).Google Scholar
22. Kleinke, H., Trends Inorg. Chem. 7, 135 (2001).Google Scholar
23. Garcia, E. and Corbett, J. D., J. Solid State Chem. 73, 440 (1988).Google Scholar
24. Ahlzén, P.-J. and Rundqvist, S., Z. Kristallogr. 189, 117 (1989).Google Scholar
25. Conard, B. R. and Franzen, H. F., High Temp. Sci. 3, 49 (1971);Google Scholar
Yao, X. and Franzen, H. F., J. Less-Common Met. 142, L27 (1988).Google Scholar
26. Lundström, T. and Ersson, N.-O., Acta Chem. Scand. 22, 1801 (1968).Google Scholar
27. Slater, J. C., J. Phys. Chem. 41, 3199 (1964).Google Scholar
28. Kleinke, H. and Harbrecht, B., Z. Anorg. Allg. Chem. 626, 1851 (2000).Google Scholar
29. Zeng, L. and Franzen, H. F., J. Alloys Comp. 270, 119 (1998).Google Scholar
30. Lomnytska, Y. F. and Kuz'ma, Y. B., J. Alloys Comp. 269, 133 (1998).Google Scholar
31. Lomnytska, Y. F., Brilyak, M. S., and Kuz'ma, Y. B., Neorg. Mater. 28, 373 (1992).Google Scholar
32. Nylund, A., Acta Chem. Scand. 20, 2393 (1996).Google Scholar
33. Örlygsson, G., Conrad, M., and Harbrecht, B., Z. Anorg. Allg. Chem. 627, 1017 (2001).Google Scholar
34. Kleinke, H., Evans, D., and Harbrecht, B., Z. Kristallogr. Supplem. 16, 43 (1999).Google Scholar
35. Lee, C.-S., Dashjav, E., and Kleinke, H., Chem. Mater. 13, 4053 (2001).Google Scholar
36. Dashjav, E., Lee, C.-S., and Kleinke, H., J. Solid State Chem. 169, 96 (2002).Google Scholar
37. Garcia, E. and Corbett, J. D., Inorg. Chem. 27, 2353 (1988).Google Scholar
38. Corbett, J. D., Garcia, E., Guloy, A. M., Hurng, W.-M., Kwon, Y.-U., and Leon-Escamilla, E. A., Chem. Mater. 10, 2824 (1988).Google Scholar
39. Laohavanich, S., Thanomkul, S., and Pramatus, S., Acta Crystallogr. B37, 227 (1981).Google Scholar
40. Wang, Y., Gabe, E. J., Calvert, L. D., and Taylor, J. B., Acta Crystallogr. B32, 1440 (1976).Google Scholar
41. Brunton, G. D. and Steinfink, H., Inorg. Chem. 10, 2301 (1971).Google Scholar
42. Haase, M. G., Block, H., and Jeitschko, W., Z. Anorg. Allg. Chem. 627, 1941 (2001).Google Scholar
43. Maggard, P. A., Knight, D. A., and Corbett, J. D., J. Alloys Comp. 315, 108 (2001).Google Scholar
44. Berger, R., Acta Chem. Scand. A31, 889 (1977).Google Scholar
45. Mozharivskyi, Y. and Franzen, H. F., J. Alloys Comp. 319 100 (2001).Google Scholar
46. Berger, R., Acta Chem. Scand. A31 (1977) 514.Google Scholar
47. Kleinke, H., J. Alloys Comp. 336, 132 (2002).Google Scholar
48. Garcia, E. and Corbett, J. D., Inorg. Chem. 27, 2353 (1988).Google Scholar
49. Kleinke, H. and Felser, C., J. Alloys Comp. 291, 73 (1999).Google Scholar
50. Hassler, E., Acta Chem. Scand. 25, 129 (1971).Google Scholar
51. Rundqvist, S., Carlsson, B., Acta Chem. Scand. 22, 2395 (1968).Google Scholar
52. Lee, C.-S., Dashjav, E., and Kleinke, H., J. Alloys Comp. 338, 60 (2002).Google Scholar