Energy & Functional Oxides

Fluorite Oxide-Ion Conductors

Stabilized zirconia (YSZ) and doped ceria (GDC), the oxide-ion electrolytes inside solid-oxide fuel cells, oxygen sensors, and electrolyzers. Aliovalent dopants create the vacancies that carry O2- current.

At a glance

Class Statistics

Compounds Tracked
1,010
Multi-Source DFT
0
With Synthesis Routes
91
Avg. Agreement
1.00 / 1.00
Overview

What are Fluorite Oxide-Ion Conductors?

Fluorite oxide-ion conductors represent a critical class of ceramic materials characterized by the fluorite crystal structure, which consists of a face-centered cubic cation sublattice with anions occupying all tetrahedral interstitial sites. In their pure form, these oxides are typically insulators; however, they become highly conductive at elevated temperatures through the introduction of aliovalent dopants. By substituting lower-valence cations into the host lattice—such as yttrium or calcium into zirconium dioxide, or gadolinium into cerium dioxide—the material compensates for the charge imbalance by creating oxygen vacancies. These vacancies serve as the primary charge carriers, allowing oxide ions to migrate through the lattice via a hopping mechanism. This class of materials is foundational to modern electrochemical energy conversion and sensing technologies. Yttria-stabilized zirconia (YSZ) is perhaps the most prominent member, widely utilized as the electrolyte in solid-oxide fuel cells (SOFCs) due to its exceptional chemical stability and mechanical robustness under oxidizing and reducing environments. Gadolinium-doped ceria (GDC) serves as another vital member, offering superior ionic conductivity at lower operating temperatures compared to zirconia-based systems. The ability to tune the concentration of oxygen vacancies through precise doping strategies makes these materials indispensable for high-efficiency energy systems, including solid-oxide electrolyzer cells (SOEC) for hydrogen production and automotive oxygen sensors that monitor combustion efficiency. As the global transition toward sustainable energy accelerates, the development of fluorite-based electrolytes remains a primary focus for improving the durability and performance of electrochemical devices, ensuring that oxygen ion transport can be optimized for a wide range of industrial and environmental applications.

Members

Top Fluorite Oxide-Ion Conductors

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

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
CaZrO31.61–4.93 eV0.0000Stable145
La2Zr2O74.03 eV0.0000Stable132
La2O7Zr20.06–3.73 eV0.0000On hull (stable)—32
CaO3Zr3.21–5.44 eV0.0000On hull (stable)—45
La3Li7O12Zr24.45 eV0.0068Near hull (likely stable)—69
Ce8Gd2O191.65 eV0.0282Metastable—32
Li7La3Zr2O124.62 eV0.0171Near hull (likely stable)—69
La4O14Zr43.82 eV—Not assessed—32
Ca4O12Zr43.83 eV—Not assessed—45
Ca1O3Zr13.21 eV—Not assessed—45
Ce4SmO10Metallic / not reported0.0076Stable152
Ba5Ce4O15YMetallic / not reported0.0177Near hull (likely stable)—21
Ce4O10SmMetallic / not reported0.0263Metastable—52
Y2Zr2O71.06–4.39 eV0.0389Metastable115
Ca2O6Zr2Metallic / not reported—Not assessed—45
Ce0.9Gd0.1O1.95Metallic / not reported—Not assessed—38
Ce0.8Gd0.2O1.9Metallic / not reported—Not assessed—32
Ce0.8O1.9Sm0.2Metallic / not reported—Not assessed—109
O5Y2ZrMetallic / not reported—Not assessed—60
Ce9GdO20Metallic / not reported0.0134Near hull (likely stable)—18
O7Y2Zr22.70–4.45 eV0.0596Metastable—15
Gd2O7Zr21.07–3.15 eV0.0043Near hull (likely stable)—14
Gd2Zr2O70.64–2.94 eV0.0096Near hull (likely stable)—14
O14Y4Zr42.70 eV—Not assessed—15
Gd4O14Zr40.15–2.85 eV—Not assessed—14
CaZr4P6O244.51 eV0.0000Stable19
CaO24P6Zr44.17 eV0.0000On hull (stable)—9
Sm2Zr2O73.20–3.30 eV0.0000Stable18
CaZr4(PO4)64.72 eV0.0000On hull (stable)—9
O7Sm2Zr22.51–3.96 eV0.0000On hull (stable)—8
Ce2La2O71.85–2.19 eV0.0104Near hull (likely stable)—8
CaO7Ti2Zr2.88 eV0.0000On hull (stable)—7
Ca1O24P6Zr44.17 eV—Not assessed—9
Ce0.8O1.9Y0.2Metallic / not reported—Not assessed—11
La2Hf2O74.54 eV0.0000On hull (stable)—6
Hf2La2O74.23–4.29 eV0.0000On hull (stable)—6
Ce0.9O1.95Sm0.1Metallic / not reported—Not assessed—9
CaCeO32.34 eV0.0591Metastable—4
Hf4La4O144.47 eV—Not assessed—6
Hf2La3Li7O124.72 eV0.0100Near hull (likely stable)—4
Y4Zr3O124.18 eV0.0000Stable13
Li7La3Hf2O124.68 eV0.0092Near hull (likely stable)—4
O12Y4Zr34.12–4.94 eV0.0000On hull (stable)—3
CaHfO31.46–5.34 eV0.0000Stable11
Ce2Sm2O72.18 eV0.0899Metastable13
Y2Hf2O70.55–4.39 eV0.0000Stable12
Ca3O9Si2Zr4.45 eV0.0000On hull (stable)—2
Ce2Y2O71.77 eV0.0774Metastable12
CaZr(PO4)23.78–4.87 eV0.0000On hull (stable)—3
CaO8P2Zr4.33 eV0.0000On hull (stable)—3
Reference

Frequently Asked Questions

How many fluorite oxide-ion conductors are in the database?

1,010 fluorite oxide-ion conductors are tracked, of which 0 have multi-source DFT validation and 91 have documented synthesis routes.

More questions
What is the most data-rich fluorite oxide-ion conductor?
CaZrO3 is the most thoroughly characterized, with 18 reported structures.
Which fluorite oxide-ion conductor has the widest band gap?
Among the top compounds, CaO3Zr has the widest reported DFT band gap (5.44 eV).
Why is doping necessary for fluorite oxides?
Pure fluorite oxides have a rigid, fully occupied lattice. Doping with lower-valence cations creates oxygen vacancies, which provide the necessary pathways for oxide ions to move through the material.
What is the primary role of these materials in fuel cells?
They function as solid electrolytes, acting as a physical barrier that separates the fuel and oxidant while selectively allowing oxygen ions to migrate from the cathode to the anode to complete the electrochemical circuit.
Why are these materials typically operated at high temperatures?
Ionic conductivity in fluorite structures is thermally activated. High temperatures are required to provide sufficient energy for oxide ions to overcome the migration barriers and hop between vacant lattice sites.
What distinguishes YSZ from GDC?
YSZ is highly stable and widely used in high-temperature applications, whereas GDC generally offers higher ionic conductivity at intermediate temperatures, making it a candidate for reducing the operating temperature of electrochemical devices.
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