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Coordination Number and Geometry

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.

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Updated: Apr 5, 2026

Synthesis and Performance Evaluations of ZnCoS/ZnCdS with Twin Crystal Structure for Multifunctional Redox Photocatalysis in Energy Applications

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Published on: July 25, 2025

Coordination-Number Engineering as an Independent Design Paradigm for High-Performance 2D Photocatalysts.

Kaihua Zhu¹, Jiakang Yang¹, Yingyu Wang¹

¹Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China.

Langmuir : the ACS Journal of Surfaces and Colloids

|April 3, 2026

Summary

Coordination-number engineering enhances photocatalyst design. Modifying ZnTe monolayers from 3-fold to 4-fold coordination significantly boosts solar-to-hydrogen efficiency.

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Harvesting Solar Energy by Means of Charge-Separating Nanocrystals and Their Solids

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Published on: August 23, 2012

Area of Science:

Materials Science
Photocatalysis
Nanotechnology

Background:

Developing efficient photocatalysts is crucial for sustainable energy solutions.
Current strategies often rely on compositional changes, limiting design flexibility.
Two-dimensional (2D) materials offer unique properties for photocatalysis.

Purpose of the Study:

To introduce coordination-number engineering as a composition-independent strategy for designing high-performance photocatalysts.
To investigate the effect of local coordination number on the photocatalytic activity of 2D ZnTe monolayers.
To provide a general guideline for rational material design in photocatalysis.

Main Methods:

Isocompositional synthesis of 2D ZnTe monolayers in hexagonal-like (HX) and square-like (SQ) phases.
Characterization of structural, electronic, and optical properties.
Evaluation of photocatalytic performance for hydrogen evolution reaction (HER).

Main Results:

The square-like (SQ) phase, with 4-fold coordination, exhibits a narrowed band gap (1.82 eV) compared to the hexagonal-like (HX) phase (2.59 eV).
SQ phase shows significantly improved visible-light absorption and higher electron mobility (7.7 × 10^4 cm^2 V^-1 s^-1).
SQ phase demonstrates more favorable hydrogen evolution reaction thermodynamics (ΔG = -0.58 eV), achieving 35.67% solar-to-hydrogen conversion efficiency versus 14.8% for HX.

Conclusions:

Coordination-number engineering is a powerful, composition-independent strategy for optimizing photocatalyst performance.
Modulating the local coordination environment in 2D materials can significantly enhance their electronic and optical properties for photocatalysis.
This approach offers a general guideline for the rational design of next-generation photocatalysts.