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Hyperbolic Lone Pair Structure in RhBi4

Yuri Grin, Ulrich Wedig, Hans Georg̀ von Schnering

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Abstract

Two catena‐like interpenetrating enantiomorphic frameworks of condensed tetragonal antiprisms, RhBi8/2, form the basis of the crystal structure of RhBi4. The electron localization function (ELF) shows high localization of the valence electrons only on the periphery of the frameworks (lone pairs of Bi atoms), whereas the electrons inside the nets are delocalized. The periodic nodal surface (PNS) I2‐Y** describes perfectly the hyperbolic organization of the entire RhBi4 structure. It separates the regions with low electron localization inside the polyhedral nets from the hyperbolic layer of the lone pairs.

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What this paper is about

Two catena‐like interpenetrating enantiomorphic frameworks of condensed tetragonal antiprisms, RhBi8/2, form the basis of the crystal structure of RhBi4. The electron localization function (ELF) shows high localization of the valence electrons only on the periphery of the frameworks (lone pairs of Bi atoms), whereas the electrons inside the nets are delocalized. The periodic nodal surface (PNS) I2‐Y** describes perfectly the hyperbolic organization of the entire RhBi4 structure. It separates the regions with low electron localization inside the polyhedral nets from the hyperbolic layer of the lone pairs.

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Available abstract

Two catena‐like interpenetrating enantiomorphic frameworks of condensed tetragonal antiprisms, RhBi8/2, form the basis of the crystal structure of RhBi4. The electron localization function (ELF) shows high localization of the valence electrons only on the periphery of the frameworks (lone pairs of Bi atoms), whereas the electrons inside the nets are delocalized. The periodic nodal surface (PNS) I2‐Y** describes perfectly the hyperbolic organization of the entire RhBi4 structure. It separates the regions with low electron localization inside the polyhedral nets from the hyperbolic layer of the lone pairs.

Key concepts: Lone pair, Delocalized electron, Tetragonal crystal system, Valence electron, Electron localization function, Electron, Crystallography, Valence (chemistry)

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