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Reference diffraction patterns, microstructure, and pore-size distribution for the copper (II) benzene-1,3,5-tricarboxylate metal organic framework (Cu-BTC) compounds

  • W. Wong-Ng (a1), J.A. Kaduk (a2), D.L. Siderius (a1), A.L. Allen (a1), L. Espinal (a1), B.M. Boyerinas (a1), I. Levin (a1), M.R. Suchomel (a3), J. Ilavsky (a3), L. Li (a4), I. Williamson (a4), E. Cockayne (a1) and H. Wu (a1) (a5)...
  • Please note a correction has been issued for this article.

Abstract

Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite-like topology. We have determined the pore-size distribution using the Gelb and Gubbins technique, the microstructure using small-angle neutron scattering and (ultra) small-angle X-ray scattering (USAXS\SAXS) techniques, and X-ray powder diffraction reference patterns for both dehydrated d-Cu-BTC [Cu3(C9H3O6)2] and hydrated h-Cu-BTC [Cu3(C9H3O6)2(H2O)6.96] using the Rietveld refinement technique. Both samples were confirmed to be cubic Fm $\bar 3$ m (no. 225), with lattice parameters of a = 26.279 19(3) Å, V = 18 148.31(6) Å3 for d-Cu-BTC, and a = 26.3103(11) Å, and V = 18 213(2) Å3 for h-Cu-BTC. The structure of d-Cu-BTC contains three main pores of which the diameters are approximately, in decreasing order, 12.6, 10.6, and 5.0 Å. The free volume for d-Cu-BTC is approximately (71.85 ± 0.05)% of the total volume and is reduced to approximately (61.33 ± 0.03)% for the h-Cu-BTC structure. The d-Cu-BTC phase undergoes microstructural changes when exposed to moisture in air. The reference X-ray powder patterns for these two materials have been determined for inclusion in the Powder Diffraction File.

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      Reference diffraction patterns, microstructure, and pore-size distribution for the copper (II) benzene-1,3,5-tricarboxylate metal organic framework (Cu-BTC) compounds
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      Reference diffraction patterns, microstructure, and pore-size distribution for the copper (II) benzene-1,3,5-tricarboxylate metal organic framework (Cu-BTC) compounds
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Corresponding author

a) Author to whom correspondence should be addressed. Electronic mail: winnie.wong-ng@nist.gov

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