Batteries — Cathodes

Prussian Blue Analogues

Open-framework hexacyanometallates with large interstitial sites that reversibly host Na+ and K+ ions. Aqueous synthesis at room temperature makes them among the cheapest cathode chemistries under development.

At a glance

Class Statistics

Compounds Tracked
52
Multi-Source DFT
0
With Synthesis Routes
0
Avg. Agreement
Overview

What are Prussian Blue Analogues?

Prussian Blue Analogues (PBAs) are a versatile class of coordination polymers characterized by a rigid, open-framework structure composed of transition metal centers linked by cyanide bridges. Chemically, these materials typically follow the general formula AxM[M'(CN)6]y·zH2O, where A represents an alkali metal cation, such as sodium or potassium, and M and M' are transition metals like iron, manganese, nickel, or cobalt. The defining feature of PBAs is their three-dimensional lattice, which contains large interstitial sites and channels. These structural voids allow for the rapid, reversible insertion and extraction of guest ions, making them highly effective as electrode materials in electrochemical energy storage devices. Because PBAs can be synthesized through simple, low-temperature aqueous precipitation methods, they are considered exceptionally cost-effective compared to traditional transition metal oxide cathodes. Beyond their economic advantages, PBAs offer tunable electrochemical properties; by substituting the transition metal centers, researchers can adjust the operating voltage and structural stability of the framework. Notable members include Prussian Blue itself, iron hexacyanoferrate, and manganese-based analogues. These materials are currently at the forefront of research for sustainable, large-scale battery applications, particularly for grid-scale energy storage systems where low cost and long cycle life are critical requirements. Their ability to accommodate large ions like potassium makes them particularly promising for post-lithium-ion battery technologies, offering a pathway toward more abundant and environmentally friendly energy solutions.

Members

Top Prussian Blue Analogues

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
C4Cu4K4N42.61 eV0.1277Above hull10
C8Cu4K4N8Metallic / not reportedNot assessed10
C12Fe2H12K8N12O6Metallic / not reportedNot assessed10
KCuC2N2Metallic / not reportedNot assessed10
Ag3C6K1Mn1N6Metallic / not reportedNot assessed10
C12Fe2K6N12Metallic / not reportedNot assessed10
K2FeCuC6N6Metallic / not reportedNot assessed10
C12Co2K6N12Metallic / not reportedNot assessed10
C24Fe8N24Na5Metallic / not reportedNot assessed10
KNiAu3C6N6Metallic / not reportedNot assessed10
C12Cs4Fe2N12Na2Metallic / not reportedNot assessed10
C12K6Mn2N12Metallic / not reportedNot assessed10
C24Fe8N24NaMetallic / not reportedNot assessed10
C2K2N4Ni2Metallic / not reportedNot assessed10
C2N4Na4Ni2Metallic / not reportedNot assessed10
C3FeN3NaMetallic / not reportedNot assessed10
C6Cu1Fe1K2N6Metallic / not reportedNot assessed10
C6CuFeK2N6Metallic / not reportedNot assessed10
C8Cu2K6N8Metallic / not reportedNot assessed10
CCoK2NMetallic / not reportedNot assessed10
KCoAu3C6N6Metallic / not reportedNot assessed10
Ag4C8Cu2K2N8Metallic / not reportedNot assessed10
Au3C6Co1K1N6Metallic / not reportedNot assessed10
Au3C6K1N6Ni1Metallic / not reportedNot assessed10
C12Co2Cs4K2N12Metallic / not reportedNot assessed10
C12Co2Cs4N12Na2Metallic / not reportedNot assessed10
C12Co2N12Na2Rb4Metallic / not reportedNot assessed10
C12Cs4Fe2K2N12Metallic / not reportedNot assessed10
C12Cs4K2Mn2N12Metallic / not reportedNot assessed10
C12Cs4Mn2N12Na2Metallic / not reportedNot assessed10
C12Mn2N12Na2Rb4Metallic / not reportedNot assessed10
C14H24K1Mn1N8Metallic / not reportedNot assessed10
C24Au12Co4K4N24Metallic / not reportedNot assessed10
C24Cu4Fe4K8N24Metallic / not reportedNot assessed10
C24Fe8N24Na3Metallic / not reportedNot assessed10
C6Au3KN6NiMetallic / not reportedNot assessed10
C6Co1Fe1K2N6Metallic / not reportedNot assessed10
C6CoFeK2N6Metallic / not reportedNot assessed10
C6CoK3N6Metallic / not reportedNot assessed10
C6CrMnN6NaMetallic / not reportedNot assessed10
C6Cu1Fe1N6Na2Metallic / not reportedNot assessed10
C6Fe1K2N6Ni1Metallic / not reportedNot assessed10
C6Fe2N6NaMetallic / not reportedNot assessed10
C6FeMnN6Na2Metallic / not reportedNot assessed10
C8H4K4N16Ni4S8Metallic / not reportedNot assessed10
C8K4N8Ni2Metallic / not reportedNot assessed10
K2FeCoC6N6Metallic / not reportedNot assessed10
K2FeNiC6N6Metallic / not reportedNot assessed10
KMnAg3C6N6Metallic / not reportedNot assessed10
KMnH24C14N8Metallic / not reportedNot assessed10
Reference

Frequently Asked Questions

How many prussian blue analogues are in the database?

52 prussian blue analogues are tracked, of which 0 have multi-source DFT validation and 0 have documented synthesis routes.

More questions
What is the most data-rich prussian blue analogue?
C4Cu4K4N4 is the most thoroughly characterized, with 2 reported structures.
Which prussian blue analogue has the widest band gap?
Among the top compounds, C4Cu4K4N4 has the widest reported DFT band gap (2.61 eV).
Why are Prussian Blue Analogues considered sustainable?
They are composed of earth-abundant elements and can be synthesized using water-based, low-energy processes, avoiding the need for toxic solvents or high-temperature calcination.
What makes the structure of PBAs unique for battery applications?
The open-framework crystal lattice contains large interstitial sites that allow guest ions to move in and out with minimal structural strain, facilitating fast charge and discharge rates.
Can PBAs be used with different types of alkali metal ions?
Yes, their flexible framework is capable of hosting various ions, including lithium, sodium, and potassium, making them highly adaptable for different battery chemistries.
What is the primary challenge in using PBAs in commercial batteries?
The main challenge involves managing the presence of interstitial water molecules within the lattice, which can affect structural stability and electrochemical performance over long-term cycling.
Explore

Related Material Classes

Screen prussian blue analogues computationally

Evaluate stability, supply-chain risk, and patent whitespace before committing lab resources.

Explore the Platform →