Details

Autor(en) / Beteiligte

• Wong-Ng, W.
• Kaduk, J.A.
• Siderius, D.L.
• Allen, A.L.
• Espinal, L.
• Boyerinas, B.M.
• Levin, I.
• Suchomel, M.R.
• Ilavsky, J.
• Li, L.
• Williamson, I.
• Cockayne, E.
• Wu, H.

Titel

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

Ist Teil von

• Powder diffraction, 2015-03, Vol.30 (1), p.2-13

Ort / Verlag

New York, USA: Cambridge University Press

Erscheinungsjahr

2015

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.