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Science in China Series A: Mathematics

, Volume 41, Issue 2, pp 191–197 | Cite as

Unknown crystal structure determination from X-ray powder diffraction data

  • Ying Shi
  • Jingkui Liang
  • Quanlin Liu
  • Xiaolong Chen
Article

Abstract

The crystal structure of new compound Ba3BPO7 has been solved by X-ray powder diffraction technique. As a new structure type, the positions of barium, boron and phosphate atoms have been determined by single crystal direct method after profile decomposition from Ba3BPO7 X-ray powder diffraction patterns. The positions of oxygen atoms have been determined by the interpretation of their vibration spectra which indicate that in this crystal the boron and phosphorus atoms form BO3 and PO4 polyhedra. The structure has been refined by Rietveld technique based on the above model.

Keywords

X-ray powder diffraction crystal structure profile decomposition Rietveld refinement 

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References

  1. 1.
    Liang, J. K., Chen, X. L., Gu, Y. X., Determination of crystal structure from X-ray powder diffraction data,Chin. Phys., 1995, 24: 483.Google Scholar
  2. 2.
    Cheetham, A. K., Wilkinson, A. P., Structure determination and refinement with synchrotron X-ray powder diffraction data,J. Phys. Chem. Sol., 1991, 52: 1199.CrossRefGoogle Scholar
  3. 3.
    Morris, R. E., Owen, J. J., Stalick, J. K. et al., Determination of complex structures from powder diffraction data: the crystal structure of La3Ti5Al15O37,J. Solid State Chem., 1994, 111: 52.CrossRefGoogle Scholar
  4. 4.
    Werner, P. E., Eriksson, L., Westdahl, M., A two-circle powder diffraction for synchrotron radiation with a closed loop feedback system,J. Appl. Crystallogr., 1990, 23: 292.CrossRefGoogle Scholar
  5. 5.
    Werner, P. E., On the determination of unit cell dimensions from inaccurate powder diffraction data,J. Appl. Cryst., 1976, 9: 216.CrossRefGoogle Scholar
  6. 6.
    Bauer, H., Über eine reihe isotyper Erdalkaliboratphosphate und Arsenate vom Typus 2 MeO.X2O3.P2O5,Z. anorg. allg. Chemie, 1966, 345: 225.CrossRefGoogle Scholar
  7. 7.
    Rulmont, A., Almou, M., Vibrational spectra of some metaborates with infinite chain structure: LiBO2, CaB2O4, SrB2O4 Spectrochimica Acta, 1989, 45A(5): 603.Google Scholar
  8. 8.
    Ross, S. D., The vibrational spectra of some minerals containing tetrahedral coordinated boron,Spectrochimica Acta, 1972, 28A: 1555.Google Scholar
  9. 9.
    Herzberg, G.,Infrared and Raman Spectra of Polyatomic Molecules, Princeton: Van Nostrand, 1945.Google Scholar
  10. 10.
    Cornilsen, B. C., Condrate, R. A., Sr., The vibrational spectra ofa -alkaline earth pyrophosphates,J. Solid State Chem., 1978, 23: 375.CrossRefGoogle Scholar
  11. 11.
    Rodriguez-Carvajal, I., Recent advances in magnetic structure determination by neutron powder diffraction,Physica B, 1993, 192: 55.CrossRefGoogle Scholar
  12. 12.
    Sheldrick, G. M., Phase annealing in SHELX-90: direct method for large structure,Acta Grystallogr. A, 1990, 46: 467.CrossRefGoogle Scholar
  13. 13.
    Klaus Yvon, Wolfgang Jeitschko, Erwin Parthe, Lazy Pulverix, a computerprogram for calculating X-ray and neutron diffraction powder patterns,J. Appl. Cryst., 1977, 10: 73.CrossRefGoogle Scholar

Copyright information

© Science in China Press 1998

Authors and Affiliations

  • Ying Shi
    • 1
  • Jingkui Liang
    • 1
    • 2
  • Quanlin Liu
    • 1
  • Xiaolong Chen
    • 1
  1. 1.Institute of Physics and Center of Condensed Matter PhysicsChinese Academy of SciencesBeijingChina
  2. 2.International Center for Materials PhysicsChinese Academy of SciencesShenyangChina

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