Na3NiO3

Na3NiO3 is a semimetallic layered oxide composed of sodium, nickel, and oxygen that is being studied for its potential use in next-generation battery technologies.

Crystal structure of Na3NiO3
Ground-state structure · Materials Project
Overview

About Na3NiO3

Na3NiO3 is a member of the layered sodium transition-metal oxide family, characterized by its near-zero-gap electronic structure. This semimetallic nature makes it a subject of significant interest for researchers investigating advanced charge-transport properties in energy storage materials.

Due to its position near the thermodynamic hull, the compound is considered a viable candidate for synthesis. Its structural configuration within the layered oxide class positions it as a promising material for electrochemical applications, particularly where high sodium mobility and electronic conductivity are prioritized.

At a glance

Key Properties

Cross-validated computational properties for Na3NiO3, aggregated across 3 databases.

Band Gap

0.03 eV
Range across DFT structures

Energy Above Hull

0.006 eV/atom
Best (lowest) across sources

Stability

Near hull (likely stable)
2 DFT sources

Structures

9
3 databases, 2 space groups
Uses

Applications

Where Na3NiO3 is used.

Sodium-ion battery cathodesSolid-state ionics researchElectrochemical energy storage devices
Reference

Frequently Asked Questions

Common questions about Na3NiO3, answered from cross-validated data.

What is Na3NiO3?

Na3NiO3 is a semimetallic layered oxide composed of sodium, nickel, and oxygen that is being studied for its potential use in next-generation battery technologies.

More questions
What is Na3NiO3 used for?
Na3NiO3 is used in sodium-ion battery cathodes, solid-state ionics research, and electrochemical energy storage devices.
What is the band gap of Na3NiO3?
Na3NiO3 has a DFT-computed band gap of 0.03 eV across 9 reported structures.
Is Na3NiO3 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Na3NiO3 thermodynamically stable?
Na3NiO3 has a lowest energy above hull of 0.006 eV/atom (near hull (likely stable)).
How many polymorphs of Na3NiO3 are known?
9 structures of Na3NiO3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Na3NiO3 contain?
Na3NiO3 contains Na, Ni, and O (3 elements).
Where does the data for Na3NiO3 come from?
Na3NiO3 data is cross-referenced from latticegraph.
Comparison

How It Compares

Within the layered sodium transition-metal oxides class.

Within the diverse family of layered sodium transition-metal oxides, Na3NiO3 occupies a distinct niche compared to more conventional members like NaNiO2 or NaCoO2. While many of its siblings are well-established as insulating or semiconducting cathode materials, the semimetallic character of Na3NiO3 suggests a unique electronic environment that differentiates its performance profile from the more common alkali-metal oxides like NaFeO2 or Na2TiO3.

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Related Compounds

Other Layered Sodium Transition-Metal Oxides in the database.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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