Skip to main content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

Published

Author(s)

Winnie K. Wong-Ng, James A. Kaduk, Daniel W. Siderius, Andrew J. Allen, Laura Espinal, Brad Boyerinas, Igor Levin, Matthew Suchomel, Jan Ilavsky, Eric J. Cockayne, Hui Wu

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 topology. We have determined the pore size distribution using the Gelb and Gubbins technique, the microstructure using small angle neutron scattering (SANS) 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 Fm3m (No. 225), with lattice parameters of a= 26.2792 Å, V =18148.31(6) Å3 for d-Cu-BTC, and a = 26.3103(11) Å, and V = 18213(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 Å, 10.6 Å, 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 (PDF).
Citation
Powder Diffraction
Volume
30
Issue
1

Keywords

MOF, Cu-paddle-wheel-based Cu3(BTC)2, X-ray reference patterns, microstructure, pore size distribution
Created March 1, 2015, Updated February 19, 2017