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Issue 30, 2018
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Synthesis and thermoelastic properties of Zr(CN2)2 and Hf(CN2)2

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Abstract

Two binary transition metal cyanamides, Zr(CN2)2 and Hf(CN2)2, were prepared by solid-state metathesis (SSM) reactions and separately controlled by differential thermoanalysis (DTA). The crystal structure of Hf(CN2)2 was solved and refined from a single-phase crystal powder by X-ray diffraction (XRD) in the space group Pbcn. Zr(CN2)2 was characterized by isotypic indexing. The crystal structure of M(CN2)2 compounds with M = Zr, Hf is closely related to that of LiY(CN2)2, but reveals large cavities due to the absence of lithium ions. Hf(CN2)2 exhibits thermoelastic properties characteristic of a flexible framework material. The calculated phonon energies, elastic tensor, and thermal expansion tensor are presented; the volumetric coefficient of thermal expansion is predicted to be near-zero under ambient conditions (αV = −3.5 × 10−6 K−1).

Graphical abstract: Synthesis and thermoelastic properties of Zr(CN2)2 and Hf(CN2)2

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Publication details

The article was received on 17 May 2018, accepted on 05 Jul 2018 and first published on 06 Jul 2018


Article type: Paper
DOI: 10.1039/C8DT02001A
Citation: Dalton Trans., 2018,47, 10249-10255
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    Synthesis and thermoelastic properties of Zr(CN2)2 and Hf(CN2)2

    K. Dolabdjian, A. Kobald, C. P. Romao and H. Meyer, Dalton Trans., 2018, 47, 10249
    DOI: 10.1039/C8DT02001A

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