Skip to main content

NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.

Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.

U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

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

Citation

Wong-Ng, W. , Kaduk, J. , Siderius, D. , Allen, A. , Espinal, L. , Boyerinas, B. , Levin, I. , Suchomel, M. , Ilavsky, J. , Cockayne, E. and Wu, H. (2015), Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds, Powder Diffraction, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=915873 (Accessed October 20, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact [email protected].

Created March 1, 2015, Updated February 19, 2017
Was this page helpful?