Li4CrF6

Li4CrF6 is a metastable, insulating fluoride compound composed of lithium, chromium, and fluorine.

CrFLi
Crystal structure of Li4CrF6
Ground-state structure · Materials Project
Overview

About Li4CrF6

Li4CrF6 is a complex fluoride material characterized by its insulating electronic nature. As a metastable phase, it represents a unique arrangement of lithium, chromium, and fluorine atoms that requires specific conditions for synthesis and stabilization.

Its significance lies in its role as a subject of structural investigation within the broader field of inorganic fluoride chemistry. Researchers study this compound to better understand the stability limits and coordination environments of chromium-based ionic lattices.

At a glance

Key Properties

Cross-validated computational properties for Li4CrF6, aggregated across 3 databases.

Band Gap

2.58–3.02 eV
Range across DFT structures

Energy Above Hull

0.043 eV/atom
Best (lowest) across sources

Stability

Metastable
2 DFT sources

Structures

6
3 databases, 2 space groups
Reference

Frequently Asked Questions

Common questions about Li4CrF6, answered from cross-validated data.

What is Li4CrF6?

Li4CrF6 is a metastable, insulating fluoride compound composed of lithium, chromium, and fluorine.

More questions
What is the band gap of Li4CrF6?
Li4CrF6 has a DFT-computed band gap of 2.58–3.02 eV across 6 reported structures.
Is Li4CrF6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.02 eV it is an insulator / wide-band-gap material.
Is Li4CrF6 thermodynamically stable?
Li4CrF6 has a lowest energy above hull of 0.043 eV/atom (metastable).
How many polymorphs of Li4CrF6 are known?
6 structures of Li4CrF6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li4CrF6 contain?
Li4CrF6 contains Cr, F, and Li (3 elements).
Where does the data for Li4CrF6 come from?
Li4CrF6 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a distinct inorganic fluoride, Li4CrF6 serves as a specialized case study in structural diversity. While it lacks direct siblings in this specific dataset, it occupies a niche position among complex lithium-chromium halides, offering insights into how metastable configurations can be mapped across multiple structural databases.

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

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