IF3

Iodine trifluoride

Iodine trifluoride is a metastable, semiconducting interhalogen compound formed by the combination of iodine and fluorine.

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Crystal structure of IF3
Ground-state structure · Materials Project
Overview

About Iodine trifluoride

Iodine trifluoride is a reactive interhalogen compound composed of iodine and fluorine. As a semiconducting material, it exhibits unique electronic properties that distinguish it from more common binary halides.

Due to its metastable nature, this compound is highly sensitive to environmental conditions, making it a subject of significant interest for researchers studying halogen chemistry and high-energy chemical synthesis. Its structural diversity is well-documented, with numerous configurations reported across scientific databases.

At a glance

Key Properties

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

Band Gap

2.11 eV
Range across DFT structures

Energy Above Hull

0.091 eV/atom
Best (lowest) across sources

Stability

Metastable
2 DFT sources

Structures

56
3 databases, 15 space groups
Uses

Applications

Where Iodine trifluoride is used.

Fluorinating agentChemical researchSynthetic intermediate
Reference

Frequently Asked Questions

Common questions about Iodine trifluoride, answered from cross-validated data.

What is IF3?

Iodine trifluoride is a metastable, semiconducting interhalogen compound formed by the combination of iodine and fluorine.

More questions
What is IF3 used for?
Iodine trifluoride (IF3) is used in fluorinating agent, chemical research, and synthetic intermediate.
What is the band gap of IF3?
Iodine trifluoride (IF3) has a DFT-computed band gap of 2.11 eV across 56 reported structures.
Is IF3 a metal, semiconductor, or insulator?
With a band gap up to 2.11 eV it is a semiconductor.
Is IF3 thermodynamically stable?
Iodine trifluoride (IF3) has a lowest energy above hull of 0.091 eV/atom (metastable).
How many polymorphs of IF3 are known?
56 structures of IF3 are reported across 3 databases, spanning 15 distinct space groups.
What elements does IF3 contain?
Iodine trifluoride (IF3) contains F and I (2 elements).
Where does the data for IF3 come from?
IF3 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a specialized interhalogen, iodine trifluoride occupies a distinct niche within the broader family of halogen compounds. Unlike stable, naturally occurring halides, its metastable character requires precise handling, positioning it as a specialized reagent rather than a bulk structural material.

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

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