Correlation of the Madelung constant and I—M—I bonding angle with cohesive energy contributions in layered metal diiodides (MI2) with CdI2 (2H polytype) structure

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
The plot of data points {φ,A} of MI₂ compounds for the Madelung constant, A, determined from lattice sums (Harutyunyan, 2020b

) (red dots). At the top of the figure, the MI₂ compounds are listed in the order of increase of constant A as specified in Table 1

. The dependence A_an(φ) is plotted according to the combination of equations (11)

and (14)

(solid curve). The vertical dashed line specifies the bonding angle φ_reg = 90° of the regular octahedral MI₆ configuration.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

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