# A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases

## TL;DR

A new family of ternary intermetallic compounds called ZIP phases is introduced, featuring dual atomic ordering and unique structural variants.

## Contribution

The ZIP phases are a novel class of intermetallic compounds with dualistic atomic ordering and unique structural and bonding characteristics.

## Key findings

- ZIP phases exhibit dualistic atomic ordering with fcc and hexagonal structural variants.
- Reactive hot pressing enables high-purity ZIP phase synthesis in multiple ternary systems.
- Density functional theory confirms the stability of ZIP phases and their potential for 2D derivatives.

## Abstract

A new family of nanostructured ternary intermetallic compounds − named the ZIP phases − is introduced in this work. The ZIP phases exhibit dualistic atomic ordering, i.e., they form two structural variants: one with the fcc diamond cubic structure (space group Fd
3¯
m) and one with the hexagonal structure (space group P63/mmc). They are also characterized by metallic behavior, ionic bonding, and atomic zigzagging. Powder metallurgical routes involving pressure‐assisted densification are adopted to demonstrate ZIP phase synthesis in the Nb‐Si‐Ni, Nb‐Si‐Co, Ta‐Si‐Ni, V‐Si‐Ni, and Nb‐Si‐Fe ternary systems. Crucially, reactive hot pressing is capable of producing high‐purity ZIP phase materials after the judicious, elemental system‐specific optimization of the processing route. Synthesis of phase‐pure materials – demonstrated in the Nb‐Si‐Ni ternary system by the synthesis of quasi phase‐pure Nb3SiNi2 and Ni3SiNb2 ZIP phase‐based materials – is a steppingstone to the prospective exploitation of the ZIP phases. Characterization of Nb3SiNi2 and Ni3SiNb2 involves crystal structure determination, spatially resolved chemical analysis, and determination of select thermal, electrical, magnetic, mechanical, and physical properties. Density functional theory is used to assess the stability of Nb3SiNi2 & Ni3SiNb2 and derivative binary compounds at different temperatures, also exploring the exfoliation of these two ZIP phases along specific surfaces to produce 2D derivatives.

The ZIP phases are ternary intermetallic compounds with dualistic atomic ordering, i.e., they exhibit one face‐centered cubic (fcc; space group Fd
3¯
m) variant and one hexagonal (space group P63/mmc) variant. The ZIP phases in the Nb‐Si‐Ni system are the Nb3SiNi2 (fcc) and Ni3SiNb2 (hexagonal) ternary IMCs, crystal structure schematics of which are pasted on the yin‐yang Chinese cosmological symbol of duality.