Negative thermal expansion and low-frequency modes in cyanide-bridged framework materials

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 10.1103/PhysRevB.71.140301

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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
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: 10.1103/PhysRevB.71.140301
Depositing User: Sarah Humbert
Date Deposited: 09 May 2011 09:40
Last Modified: 23 Jul 2013 09:58

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