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Coordination Compounds and Nomenclature

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In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...

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Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV

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Published on: December 29, 2016

Covalence and ionicity in MgAgAs-type compounds.

David Bende¹, Yuri Grin, Frank R Wagner

¹Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Strasse 40, 01187 Dresden (Germany), Fax: (+49) 351-4646-4002.

Chemistry (Weinheim an Der Bergstrasse, Germany)

|July 4, 2014

Summary

This study reveals that ionic and covalent bonding patterns determine atomic arrangements in MgAgAs-type half-Heusler compounds. These findings help predict and understand structural variations in these materials.

Keywords:

QTAIM bond theory density functional calculations half-Heusler phases semiconductors solid-state structures

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Published on: September 7, 2019

Area of Science:

Solid State Chemistry
Computational Materials Science
Crystallography

Background:

MgAgAs-type compounds exhibit two known atomic arrangements.
The favored arrangement often correlates with the number of transition metal components.

Purpose of the Study:

To investigate the underlying bonding mechanisms governing atomic arrangements in MgAgAs-type compounds.
To rationalize the energetic preferences of different structural variants using computational methods.

Main Methods:

Density Functional Theory (DFT) calculations were performed for 20 eight- and eighteen-valence-electron compounds.
Two bonding measures were employed: Madelung energy (ionic interactions) and delocalization indices (covalent interactions).

Main Results:

Two distinct bonding patterns were identified as key determinants of structural variants.
Madelung energy quantifies ionic contributions, while delocalization indices measure covalent electron sharing.
The energetic sequence of atomic arrangements was successfully rationalized for all compounds.

Conclusions:

The study provides a systematic approach to understanding and predicting atomic arrangements in MgAgAs-type compounds.
A scenario is predicted where an unusual atomic arrangement becomes energetically favorable, offering new material design possibilities.