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


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.


X-ray powder diffraction crystal structure profile decomposition Rietveld refinement 


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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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