Geometric descriptions of distorted structures of ABX3 type perovskite and application in structural prediction

Acta Geologica Sinica (English Edition)

Volumn 78, Issue 3, 2004, Pages 345-351

  Qin, Shan ^a   Wang, Rucheng ^b  

^a PEKING UNIVERSITY   (China)

^b NANJING UNIVERSITY   (China)

Author keywords

Crystal structure; Global parameterization method; Octahedral tilting; Perovskite; Tolerance factor

Indexed keywords

CRYSTAL STRUCTURE; GEOMETRIC PHENOMENA; PARAMETERIZATION; PEROVSKITE;

EID: 5044234242     PISSN: 10009515     EISSN: 17556724     Source Type: Journal    
DOI: None     Document Type: Article

References (36)

1. Aleksandrov K S. 1976. The sequences of structural phase transitions in perovskites. Ferroelectrics, 14: 801-805.
2. Aleksandrov K S. 1978. Mechanisms of the ferroelectric and structural phase transitions, structural distortions in perovskites. Ferroelectrics, 20: 61-67.
3. Aleksandrov K S, Bartolome J. 2001. Structural distortions in families of perovskite-like crystals. Phase Transitions, 74: 255-335.
4. 3. J. Solid State Chem., 139: 238-247.
5. Barth T. 1925. Die Kristallstruktur von Perowskit und verwandter Verbindungen. Norsk Geologisk Tidsskrift, 8: 201-216.
6. 3. Acta Cryst., B48: 639-644.
7. Glazer A M. 1972. The classification of tilted octahedra in perovskites. Acta Cryst., B28: 3384-3391.
8. Glazer A M. 1975. Simple way of determining perovskite structures. Acta Cryst., A31: 756-762.
9. Goldschmidt V M. 1926. Geochemische Verteilungsgesetze der Elements VII. Skrifter Norske Videnskaps Akademi Maternatisk Naturvidensakaplig, K1: 2-3.
10. 3; single-crystal X-ray diffraction study. American Mineralogist, 72: 357-360.
11. Howard C J, Stokes H T. 1998. Group-theoretical analysis of octahedral tilting in perovskites. Acta Cryst., B54: 782-789.
12. 3. Physical Review, B58: 653-658.
13. Kennedy B J, Howard C J, Chakoumakos B C. 1999a. Phase transitions in perovskite at elevated temperatures-a powder neutron diffraction study. J. Phys.: Condens Matter, 11: 1479-1488.
14. 3. Physical Review, B59: 4023-4027.
15. 3. Phys. Chem. Minerals, 14: 350-354.
16. Lufaso M W, Woodward P M. 2001. Predictions of the crystal structures of perovskites using the software program SpuDS. Acta Cryst., B57: 725-738.
17. Lufaso M W. 2002. Ph.D Dissertation, The Ohio State University
18. Magyari-Köpe B, Vitos L, Johansson B, Kollár J. 2001. Parametrization of perovskite structures: an ab initio study. Acta Cryst., B57; 491-496.
19. Magyari-Köpe B, Vitos L, Johansson B, Kollár J. 2002. Model structure of perovskites: cubic-orthorhombic phase transition. Computational Materials Science, 25: 615-621.
20. 3 perovskites (R = rare earth). J. Phys.: Condens Matter, 9: 1679- 1707.
21. 2). Acta Cryst., B33: 3802-3813.
22. 3 perovskites: effects of composition and temperature. J. Mater Chem., 10: 1609-1615.
23. 3 System. J. Chem. Soc. Dalton Trans, 19: 3751-3755.
24. Randall C A, Bhalla A S, Shrout T R, Cross L E. 1990. Classification and consequences of complex lead perovskite ferroelectrics with regard to B-site cation order. J. Mater Res. 5: 829-834.
25. 3). J. Phys.: Condens Matter, 8; 8267-8275.
26. 3 perovskite. Phys. Chem. Minerals, 25; 597-602.
27. 3: structure and space group. Acta Cryst. C43: 1668-1674.
28. Shannon R D. 1976. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Cryst. A32: 751-767.
29. Thomas N W. 1996. The compositional dependence of octahedral tilting in orthorhombic and tetragonal perovskites. Acta Cryst. B52: 16-31.
30. Thomas N W. 1998. A new global parameterization of perovskite structures. Acta Cryst, B54: 585-599.
31. 3 with special reference to the 110 oK phase transition. J. Phys. Soc. Japang 23: 546-552.
32. Vitos L, Skriver H L, lohansson B Kollar J. 2000. Application of the exact muffin-tin orbitals theory: the spherical cell approximation. Computational Materials Science, 18: 24-38.
33. Vitos L. 2001. Total-energy method based on the exact muffin-tin orbitals theory. Physical Review, B64, ar. no. 014107.
34. Woodward P M. 1997a. Octahedral tilting in perovskites I. geometrical considerations. Acts Cryst., B53: 32-43.
35. Woodward P M. 1997b. Octahedral tilting in perovskites II. structure stabilizing forces. Acta Cryst., B53: 44-66.
36. 3 perovskite. Part II. Physics of the Earth and Planetary Interiors, 76: