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Negative thermal expansion in
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View: Figures


Image of FIG. 1.
FIG. 1.

(Left panel) Rutile-type crystal structure of . The grey spheres are Zn and the green (dark grey in print version) spheres represent F atoms. (Right panel) The stacking of octahedra in .

Image of FIG. 2.
FIG. 2.

Rietveld refinement of the crystal structure at .

Image of FIG. 3.
FIG. 3.

Temperature variation in the lattice parameters , , and the unit cell volume of plotted on the left panels. The red (continuous in print version) curves in these figures represent the lattice parameter and the unit cell volume obtained by fitting the data by fifth order polynomials. On the right panels only the low temperature data are shown.

Image of FIG. 4.
FIG. 4.

(Upper panel) Temperature variation in . The blue (grey in print version) circles are the data points and the dotted red (grey in print version) curve is the DFT calculation of . (Lower panel) Temperature variation in the thermal expansion coefficient . The blue and the dotted red curves correspond to the observed and calculated volume thermal expansion coefficient . The experimental values were determined from the differentiation of the fitted data with a fifth order polynomial function.

Image of FIG. 5.
FIG. 5.

Temperature variation in the positional parameter of the F atom and the two Zn–F bond distances and of .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Negative thermal expansion in ZnF2