Goodwin, A. L. and Kepert, C. J. (2005) Negative thermal expansion and low-frequency modes in cyanide-bridged framework materials. Physical Review B, 71 (14). DOI https://doi.org/10.1103/PhysRevB.71.140301
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Abstract
We analyze the intrinsic geometric flexibility of framework structures incorporating linear metal–cyanide– metal sM–CN–M8d linkages using a reciprocal-space dynamical matrix approach. We find that this structural motif is capable of imparting a significant negative thermal expansion sNTEd effect upon such materials. In particular, we show that the topologies of a number of simple cyanide-containing framework materials support a very large number of low-energy rigid-unit phonon modes, all of which give rise to NTE behavior. We support our analysis by presenting experimental verification of this behavior in the family of compounds ZnxCd1−xsCNd2, which we show to exhibit a NTE effect over the temperature range 25–375 K more than double that of materials such as ZrW2O8.
Item Type: | Article |
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Uncontrolled Keywords: | 2005 AREP 2005 P IA47 |
Subjects: | 03 - Mineral Sciences |
Divisions: | 03 - Mineral Sciences |
Journal or Publication Title: | Physical Review B |
Volume: | 71 |
Identification Number: | https://doi.org/10.1103/PhysRevB.71.140301 |
Depositing User: | Sarah Humbert |
Date Deposited: | 09 May 2011 09:40 |
Last Modified: | 23 Jul 2013 09:58 |
URI: | http://eprints.esc.cam.ac.uk/id/eprint/1656 |
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