TaOF3

TaOF3 is a metastable semiconducting oxyfluoride used primarily in fundamental materials science research.

FOTa
Crystal structure of TaOF3
Ground-state structure · Materials Project
Overview

About TaOF3

TaOF3 is a complex oxyfluoride characterized by its semiconducting electronic nature. As a metastable compound, it represents a unique intersection of transition metal chemistry and halide-oxide structural motifs, offering interesting pathways for synthetic material design. Its existence across multiple reported structures highlights its structural flexibility and the ongoing interest in characterizing its physical properties. This compound serves as a subject of fundamental study for understanding how oxygen and fluorine coordination around tantalum influences electronic behavior. Researchers examine such materials to explore how metastability can be harnessed for specialized applications in chemical sensing or catalytic processes where precise electronic control is required.

At a glance

Key Properties

Cross-validated computational properties for TaOF3, aggregated across 3 databases.

Band Gap

2.15–2.79 eV
Range across DFT structures

Energy Above Hull

0.061 eV/atom
Best (lowest) across sources

Stability

Metastable
2 DFT sources

Structures

7
3 databases, 2 space groups
Uses

Applications

Where TaOF3 is used.

Materials science researchChemical sensing studiesCatalytic process development
Reference

Frequently Asked Questions

Common questions about TaOF3, answered from cross-validated data.

What is TaOF3?

TaOF3 is a metastable semiconducting oxyfluoride used primarily in fundamental materials science research.

More questions
What is TaOF3 used for?
TaOF3 is used in materials science research, chemical sensing studies, and catalytic process development.
What is the band gap of TaOF3?
TaOF3 has a DFT-computed band gap of 2.15–2.79 eV across 7 reported structures.
Is TaOF3 a metal, semiconductor, or insulator?
With a band gap up to 2.79 eV it is a semiconductor.
Is TaOF3 thermodynamically stable?
TaOF3 has a lowest energy above hull of 0.061 eV/atom (metastable).
How many polymorphs of TaOF3 are known?
7 structures of TaOF3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does TaOF3 contain?
TaOF3 contains F, O, and Ta (3 elements).
Where does the data for TaOF3 come from?
TaOF3 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a standalone entry in this specific chemical space, TaOF3 represents a distinct structural arrangement within the broader family of tantalum-based oxyfluorides. Its metastable nature distinguishes it from more common, highly stable tantalum oxides, positioning it as a specialized candidate for research into non-equilibrium material phases.

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

Analyze TaOF3 in the Lattice Graph platform

Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.

Explore the Platform →