Bulletin of the Korean Chemical Society

  • 제16권3호
  • /
  • Pages.248-251
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  • 1995
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  • 0253-2964(pISSN)
  • /
  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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The Crystal Structure of Fully Dehydrated Fully $Ba^{2+}$-Exchanged Zeolite X

  • 발행 : 19950300
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초록

The crystal structure of Ba46-X, Ba46Al92Si100O384 [a= 25.297(1) Å], has been determined by single-crystal X-ray diffraction techniques in the cubic space group Fd&bar{3}at 21(1) ℃. The crystal was prepared by ion exchange in flowing stream of 0.05 M Ba(OH)2 aqueous solution for 5 days. The crystal was then dehydrated at 380 ℃ and 2 × 10-6 Torr for 2 days. The structure was refined to the final error indices R1= 0.051 and Rw= 0.054 with 369 reflections for which I > 3σ(I). In this structure, all Ba2+ ions are located at the three different crystallographic sites: fourteen Ba2+ ions are located at site Ⅰ, the centers of the double six rings, two Ba2+ ions lie at site Ⅰ', in the sodalite cavity opposite double six rings(D6R's) and another thirty Ba2+ ions are located at site Ⅱ in the supercage. Two Ba2+ ions are recessed ca. 0.27 Å into the sodalite cavity from their three O(3) oxygen plane and thirty Ba2+ ions are recessed ca. 1.11 Å into the supercage from their three O(2) oxygen planes, respectively (Ba(1)-O(3) = 2.76(1) Å, O(3)-Ba(1)-O(3) = 180(0)°, Ba(2)-O(3) = 2.45(1) Å, O(3)-Ba(2)-O(3) = 108(1)°, Ba(3)-O(2)=2.65(1) Å, and O(2)-Ba(3)-O(2)=103.9(4)°).

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