Issue 30, 2018

Synthesis and thermoelastic properties of Zr(CN2)2 and Hf(CN2)2

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

Supplementary files

Article information

Article type
Paper
Submitted
17 May 2018
Accepted
05 Jul 2018
First published
06 Jul 2018

Dalton Trans., 2018,47, 10249-10255

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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