Li2TiF6

Li2TiF6 is a thermodynamically stable, wide-band-gap insulating fluoride compound containing lithium and titanium.

FLiTi
Crystal structure of Li2TiF6
Ground-state structure · Materials Project
Overview

About Li2TiF6

Li2TiF6 is a thermodynamically stable inorganic fluoride compound that exists on the convex hull of its constituent elements. Its structural integrity and chemical composition make it a subject of interest for materials scientists studying complex lithium-based fluorides. As a wide-band-gap insulator, this material exhibits electronic characteristics typical of stable ionic fluoride lattices, which are often explored for their potential in solid-state electrochemical applications. Its position on the convex hull indicates a robust phase that remains stable under standard conditions, providing a reliable baseline for structural and computational investigations. The compound serves as a valuable model for understanding the coordination chemistry of titanium within lithium-rich fluoride environments.

At a glance

Key Properties

Cross-validated computational properties for Li2TiF6, aggregated across 2 databases.

Band Gap

4.37 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
1 DFT source

Structures

2
2 databases, 1 space group
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting Li2TiF6.

Sol Gel
Procedure available · ceder_sol_gel
Uses

Applications

Where Li2TiF6 is used.

Solid-state electrolyte researchFluoride-based materials scienceElectrochemical modeling
Reference

Frequently Asked Questions

Common questions about Li2TiF6, answered from cross-validated data.

What is Li2TiF6?

Li2TiF6 is a thermodynamically stable, wide-band-gap insulating fluoride compound containing lithium and titanium.

More questions
What is Li2TiF6 used for?
Li2TiF6 is used in solid-state electrolyte research, fluoride-based materials science, and electrochemical modeling.
What is the band gap of Li2TiF6?
Li2TiF6 has a DFT-computed band gap of 4.37 eV across 2 reported structures.
Is Li2TiF6 a metal, semiconductor, or insulator?
With a wide band gap up to 4.37 eV it is an insulator / wide-band-gap material.
Is Li2TiF6 thermodynamically stable?
Yes — Li2TiF6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Li2TiF6 are known?
2 structures of Li2TiF6 are reported across 2 databases, spanning 1 distinct space group.
How is Li2TiF6 synthesized?
Literature-reported routes for Li2TiF6 include sol gel.
What elements does Li2TiF6 contain?
Li2TiF6 contains F, Li, and Ti (3 elements).
Where does the data for Li2TiF6 come from?
Li2TiF6 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a thermodynamically stable fluoride, Li2TiF6 occupies a distinct niche within the broader landscape of lithium-titanium-fluorine systems. While many complex fluorides are prone to instability or phase transitions, this compound maintains a consistent structural profile, making it a reliable reference point for researchers investigating the insulating properties of metal-fluoride frameworks.

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

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