ZrF4
Zirconium tetrafluoride · Zirconium(IV) fluoride
Zirconium tetrafluoride is a stable, insulating fluoride compound widely used in the development of specialized infrared-transmitting glasses.
About Zirconium tetrafluoride
Zirconium tetrafluoride is a thermodynamically stable inorganic compound that serves as a critical component in advanced materials science. As a wide-gap insulator, it possesses electronic properties that make it highly resistant to electrical conduction, which is essential for its role in specialized optical applications.
Its structural versatility is highlighted by a significant number of reported crystal configurations, reflecting its importance in chemical research. This compound is primarily utilized in the synthesis of fluoride glasses, which are valued for their unique transparency profiles in the infrared spectrum.
Key Properties
Cross-validated computational properties for Zirconium tetrafluoride, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ZrF4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for ZrF4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 5.35 | 0.0000 | -7.241 | 4.63 |
| — | — | 5.27 | 0.0000 | -3.961 | — |
| P42/m (No. 84) | tetragonal | 4.89 | 0.0006 | -7.241 | 4.60 |
| — | — | 5.03 | 0.0014 | -3.960 | — |
| C2/c (No. 15) | monoclinic | 4.60 | 0.0038 | -7.237 | 4.53 |
| — | — | 6.05 | 0.0699 | -3.891 | — |
| — | — | 5.46 | 0.0850 | -3.876 | — |
| — | — | 4.73 | 0.1219 | -3.839 | — |
| P4/mmm (No. 123) | tetragonal | 4.38 | 0.1334 | -7.108 | 0.79 |
| — | — | 5.01 | 0.1751 | -3.786 | — |
| — | — | 5.35 | 0.2352 | -3.726 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 3.31 |
Applications
Where Zirconium tetrafluoride is used.
Patent Landscape
2 patents reference ZrF4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4330342 | Process for regenerating spent pickle liquid containing ZrF.sub.4 | — | — |
| 4937054 | Method of regenerating ZrF.sub.4 pickling solutions | — | — |
Frequently Asked Questions
Common questions about Zirconium tetrafluoride, answered from cross-validated data.
What is ZrF4?
Zirconium tetrafluoride is a stable, insulating fluoride compound widely used in the development of specialized infrared-transmitting glasses.
What is ZrF4 used for?
What is the band gap of ZrF4?
Is ZrF4 a metal, semiconductor, or insulator?
Is ZrF4 thermodynamically stable?
What is the crystal structure of ZrF4?
What is the density of ZrF4?
How many polymorphs of ZrF4 are known?
What elements does ZrF4 contain?
Where does the data for ZrF4 come from?
How It Compares
As a standalone representative of its class in this context, zirconium tetrafluoride serves as a foundational fluoride material, setting the standard for stability and optical performance in high-purity glass manufacturing.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze ZrF4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →