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Self-assembling Morphologies Obtained from Helical Polycarbodiimide Copolymers and Their Triazole Derivatives

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Published on: February 7, 2017

Exploring Polymorphism in Metal Carbodiimides from Graph Theory.

Juan Medina-Jurado¹, Moritz Köller¹, Hicham Bourakhouadar¹

¹Chair of Solid-State and Quantum Chemistry, Institute of Inorganic Chemistry, RWTH Aachen University, 52056 Aachen, Germany.

Inorganic Chemistry

|October 31, 2025

Summary

This summary is machine-generated.

We introduce topological complexity to explore polymorphism in metal-carbodiimide materials. This approach led to discovering new Y2(NCN)3 and Li2Sn(NCN)3 structures, aiding rational material design.

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Area of Science:

Solid-state chemistry
Materials science
Crystallography

Background:

Synthesizing materials with the molecular anion NCN2- is challenging due to metastability.
Polymorphism in NCN-based materials is rare, limiting structural and functional exploration.

Purpose of the Study:

To apply graph theory's topological complexity concept for exploring metal-carbodiimide polymorphism.
To synthesize and characterize new polymorphic forms of NCN-based compounds.

Main Methods:

Utilized topological complexity analysis from graph theory.
Synthesized new Y2(NCN)3 and Li2Sn(NCN)3 phases.
Characterized structures using crystallographic methods.
Investigated phase transitions via thermal analysis.

Main Results:

Reported a new trigonal polymorph of Y2(NCN)3 (R3̅c symmetry).
Discovered a novel metastable hexagonal polymorph of Li2Sn(NCN)3 (P63/mmc symmetry), the first ternary carbodiimide polymorphism.
Observed a hexagonal to orthorhombic phase transition in Li2Sn(NCN)3.
Found that new polymorphs possess simpler topological structures and form at lower temperatures (~350 °C).

Conclusions:

Topological complexity is a viable tool for designing synthetic conditions and predicting NCN-based materials.
The findings expand the understanding of polymorphism in metal-carbodiimides.
This approach facilitates the rational design of novel solid-state materials.