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

Harutyunyan, V.S.

doi:10.1107/S2052520620013463

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

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Figure 4
Dependence of the Coulomb and covalent energy relative contributions to the cohesive energy, r_Coul and r_cov, on the Madelung constant and bonding angle I—Fe—I (the angle φ) for MI₂ compounds. (a) The plots of data points {A,r_Coul} (red dots) and {A,r_cov} (empty squares). The dashed lines are linear interpolations. At the top of figure, the MI₂ compounds are listed in the order of increase of the Madelung constant, A, as specified in Table 1

. (b) The plots of data points {φ,r_Coul} (red dots) and {φ,r_cov} (empty squares). The dashed lines are linear interpolations. At the top of figure, the MI₂ compounds are listed in the order of increase of the bonding angle φ as specified in Table 1

. In (a) and (b), the vertical dashed line specifies the Madelung constant A_reg = 2.183 and the bonding angle φ_reg = 90° of the regular octahedral MI₆ configuration, respectively.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 76| Part 6| December 2020| Pages 1045-1054

https://doi.org/10.1107/S2052520620013463

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