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

Dalton Transactions : an International Journal of Inorganic Chemistry
Konstantin DolabdjianHans-Jürgen Meyer

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).

References

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Jun 2, 2010·Angewandte Chemie·Xiaojuan TangRichard Dronskowski
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Citations

Sep 5, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Alex J Corkett, Richard Dronskowski
Oct 28, 2019·Inorganic Chemistry·Manuel LöberHans-Jürgen Meyer
Jun 13, 2019·Inorganic Chemistry·Manuel LöberHans-Jürgen Meyer

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Datasets Mentioned

BETA
CSD-434421

Methods Mentioned

BETA
differential scanning calorimetry
X-ray

Software Mentioned

Fullprof
EXPO
ABINIT

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