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
856
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
C6CoK3N63.84–4.32 eV0.0654Metastable—0
C6CuFeK2N60.46 eV0.1842Above hull—0
K2FeCuC6N60.44 eV0.1670Unstable10
KNiAu3C6N61.34 eV0.2853Unstable10
K2FeNiC6N61.69 eV0.1481Unstable10
KCuC2N22.79 eV0.0962Metastable10
KMnH24C14N80.04 eV0.1718Unstable10
Ag3C6KMnN61.55 eV0.2866Above hull—0
C10FeH22N2NaO122.56 eV0.1583Above hull—0
C4H6N4Na2NiO33.42 eV0.3045Above hull—0
C6FeK3N60.18 eV0.1224Above hull—0
C6Cs2KMnN60.07 eV0.1190Above hull—0
C14FeH24KN80.22 eV0.1986Above hull—0
C6CuFeN6Na20.62 eV0.3195Above hull—0
C12H20N12Na2NiO183.00 eV0.0640Metastable—0
C2CuKN22.61 eV0.1277Above hull—0
C4CuH14K2N6O81.11 eV0.0887Metastable—0
C5FeH4N6Na2O32.77 eV0.5477Above hull—0
C6CoK2N6Na4.34 eV0.0788Metastable—0
C6FeK2N6Ni1.50 eV0.1416Above hull—0
C6FeKN3O34.46 eV0.5515Above hull—0
C4CoK2N4O3S40.55–0.90 eV0.6387Above hull—0
K2FeCu(CN)60.55 eV0.1514Above hull—0
K3Co(CN)64.30–4.41 eV0.0284Metastable—0
Ag2C4CuKN42.22 eV0.2696Above hull—0
Au3C6KN6Ni1.34 eV0.2271Above hull—0
C12CuH20N12Na2O180.88 eV0.0520Metastable—0
C14H24KMnN80.28 eV0.2343Above hull—0
C4CuK3N44.16 eV0.0576Metastable—0
C4K2N4Ni3.03 eV0.0845Metastable—0
C6CoCs2KN64.37 eV0.0221Near hull (likely stable)—0
C6CoCs2N6Na4.29 eV0.0175Near hull (likely stable)—0
C6CoN6NaRb24.34 eV0.0671Metastable—0
C6Cs2MnN6Na0.03 eV0.1102Above hull—0
C6FeGaKN64.12 eV0.1507Above hull—0
CCoH2KN4O70.71 eV1.1685Above hull—0
Cs2KCo(CN)64.42 eV0.0000On hull (stable)—0
Cs2KFe(CN)60.25 eV0.0283Metastable—0
Cs2NaCo(CN)64.48 eV0.0000On hull (stable)—0
Cs2NaFe(CN)60.21 eV0.0348Metastable—0
Cs2NaMn(CN)60.21 eV0.0569Metastable—0
K2Cu3(CN)52.11 eV0.1296Above hull—0
K2NaCo(CN)64.49 eV0.0415Metastable—0
K2Ni(CN)43.11 eV0.0556Metastable—0
K3Cu(CN)44.30 eV0.0435Metastable—0
K3Fe(CN)60.27 eV0.0993Metastable—0
K3Mn(CN)61.04 eV0.1244Above hull—0
KCu(CN)22.71 eV0.0951Metastable—0
KFeC6(NO)34.46 eV0.4441Above hull—0
KMnAg3(CN)61.44 eV0.2713Above hull—0
Reference

Frequently Asked Questions

How many prussian blue analogues are in the database?

856 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?
C6CoK3N6 is the most thoroughly characterized, with 9 reported structures.
Which prussian blue analogue has the widest band gap?
Among the top compounds, K2NaCo(CN)6 has the widest reported DFT band gap (4.49 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.
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