Tl2O
thallium(I) oxide · thallous oxide
Thallium(I) oxide is a dark-colored inorganic compound composed of thallium and oxygen. It is primarily utilized in the production of specialized glass materials that require high refractive indices.
OTl
Overview
Key Properties
Cross-validated computational properties for thallium(I) oxide, aggregated across 4 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.
0.52–0.57 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
39
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Tl2O, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.57 | 0.0000 | -4.044 | 9.90 |
| C2/m (No. 12) | monoclinic | 0.52 | 0.0000 | -4.044 | 9.87 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.37 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.16 |
| P1 (No. 1) | Triclinic | — | — | — | 3.99 |
| P1 (No. 1) | Triclinic | — | — | — | 5.12 |
| P1 (No. 1) | Triclinic | — | — | — | 7.57 |
| P42/mmc (No. 131) | Tetragonal | — | — | — | 8.95 |
| P42/mmc (No. 131) | Tetragonal | — | — | — | 8.09 |
| P42/mmc (No. 131) | Tetragonal | — | — | — | 8.35 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 3.85 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 8.52 |
Uses
Applications
Where thallium(I) oxide is used.
specialty glass manufacturingoptical components
Reference
Frequently Asked Questions
Common questions about thallium(I) oxide, answered from cross-validated data.
What is Tl2O?
Thallium(I) oxide is a dark-colored inorganic compound composed of thallium and oxygen. It is primarily utilized in the production of specialized glass materials that require high refractive indices.
More questions
What is Tl2O used for?
thallium(I) oxide (Tl2O) is used in specialty glass manufacturing and optical components.
What is the band gap of Tl2O?
thallium(I) oxide (Tl2O) has a DFT-computed band gap of 0.52–0.57 eV across 39 reported structures.
Is Tl2O a metal, semiconductor, or insulator?
With a band gap up to 0.57 eV it is a semiconductor.
Is Tl2O thermodynamically stable?
Yes — thallium(I) oxide (Tl2O) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Tl2O?
The lowest-energy reported polymorph of thallium(I) oxide (Tl2O) is trigonal symmetry, space group R-3m (No. 166).
What is the density of Tl2O?
The computed density of the ground-state structure of thallium(I) oxide (Tl2O) is 9.90 g/cm³.
How many polymorphs of Tl2O are known?
39 structures of Tl2O are reported across 4 databases, spanning 11 distinct space groups.
What elements does Tl2O contain?
thallium(I) oxide (Tl2O) contains O and Tl (2 elements).
Where does the data for Tl2O come from?
Tl2O data is cross-referenced from materials_project, mpaloe, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Tl2O in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →