Li2Fe3F8

Li2Fe3F8 is a metastable, insulating fluoride compound composed of lithium and iron that is primarily studied for its structural complexity.

FFeLi
Crystal structure of Li2Fe3F8
Ground-state structure · Materials Project
Overview

About Li2Fe3F8

Li2Fe3F8 is a complex fluoride compound composed of lithium, iron, and fluorine. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from common metallic or semiconducting iron-based materials.

This compound exists in a metastable state, making it a subject of significant interest in materials science research. Its structural diversity, evidenced by numerous reported configurations, suggests a complex energy landscape that researchers are currently investigating to understand its potential utility.

At a glance

Key Properties

Cross-validated computational properties for Li2Fe3F8, aggregated across 3 databases.

Band Gap

1.78–3.40 eV
Range across DFT structures

Energy Above Hull

0.026 eV/atom
Best (lowest) across sources

Stability

Metastable
2 DFT sources

Structures

20
3 databases, 6 space groups
Uses

Applications

Where Li2Fe3F8 is used.

Electrochemical researchSolid-state ionics explorationMaterials science structural studies
Reference

Frequently Asked Questions

Common questions about Li2Fe3F8, answered from cross-validated data.

What is Li2Fe3F8?

Li2Fe3F8 is a metastable, insulating fluoride compound composed of lithium and iron that is primarily studied for its structural complexity.

More questions
What is Li2Fe3F8 used for?
Li2Fe3F8 is used in electrochemical research, solid-state ionics exploration, and materials science structural studies.
What is the band gap of Li2Fe3F8?
Li2Fe3F8 has a DFT-computed band gap of 1.78–3.40 eV across 20 reported structures.
Is Li2Fe3F8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.40 eV it is an insulator / wide-band-gap material.
Is Li2Fe3F8 thermodynamically stable?
Li2Fe3F8 has a lowest energy above hull of 0.026 eV/atom (metastable).
How many polymorphs of Li2Fe3F8 are known?
20 structures of Li2Fe3F8 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li2Fe3F8 contain?
Li2Fe3F8 contains F, Fe, and Li (3 elements).
Where does the data for Li2Fe3F8 come from?
Li2Fe3F8 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a unique fluoride phase, Li2Fe3F8 occupies a specialized niche within inorganic materials science. Unlike more conventional iron-based minerals, its metastable nature and insulating character highlight the structural flexibility inherent in lithium-iron-fluorine systems, serving as a distinct example of how stoichiometry influences phase stability.

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

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