TY - JOUR
T1 - Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds
AU - Wong-Ng, W.
AU - Kaduk, J. A.
AU - Siderius, D. L.
AU - Allen, A. L.
AU - Espinal, L.
AU - Boyerinas, B. M.
AU - Levin, I.
AU - Suchomel, M. R.
AU - Ilavsky, J.
AU - Li, L.
AU - Williamson, I.
AU - Cockayne, E.
AU - Wu, H.
N1 - Publisher Copyright:
© 2014 International Centre for Diffraction Data.
PY - 2015/3
Y1 - 2015/3
N2 - 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 3 m (no. 225), with lattice parameters of a = 26.279 19(3) Å, V = 18 148.31(6) Åfor d-Cu-BTC, and a = 26.3103(11) Å, and V = 18 213(2) Åfor 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.
AB - 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 3 m (no. 225), with lattice parameters of a = 26.279 19(3) Å, V = 18 148.31(6) Åfor d-Cu-BTC, and a = 26.3103(11) Å, and V = 18 213(2) Åfor 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.
KW - metal organic framework (MOF)
KW - Cu-BTC
KW - X-ray powder patterns
KW - microstructure
KW - pore-size distribution
UR - http://www.scopus.com/inward/record.url?scp=84983580809&partnerID=8YFLogxK
UR - https://scholarworks.boisestate.edu/mse_facpubs/225
U2 - 10.1017/S0885715614001195
DO - 10.1017/S0885715614001195
M3 - Article
SN - 0885-7156
VL - 30
SP - 2
EP - 13
JO - Powder Diffraction
JF - Powder Diffraction
IS - 1
ER -