LaTiNO2
Lanthanum titanium oxynitride is a semiconducting material belonging to the perovskite-type oxynitride family. It is primarily investigated for its potential to facilitate the conversion of light into chemical energy through photocatalytic processes.
LaNOTi
Overview
Key Properties
Cross-validated computational properties for LaTiNO2, aggregated across 3 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.
0.56–1.31 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.
0.035 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LaTiNO2, 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. |
|---|---|---|---|---|---|
| I212121 (No. 24) | orthorhombic | 1.31 | 0.0349 | -9.258 | 6.19 |
| P21 (No. 4) | monoclinic | 1.21 | 0.0398 | -9.253 | 6.18 |
| P1 (No. 1) | triclinic | 1.27 | 0.0464 | -9.246 | 6.17 |
| P1 (No. 1) | triclinic | 0.56 | 0.0702 | -9.222 | 6.17 |
| Pmma (No. 51) | orthorhombic | 0.76 | 0.0761 | -9.217 | 6.21 |
| Imma (No. 74) | orthorhombic | 0.94 | 0.0890 | -9.204 | 6.20 |
| P21 (No. 4) | Monoclinic | — | — | — | 6.18 |
| P1 (No. 1) | Triclinic | — | — | — | 6.17 |
| P21 (No. 4) | Monoclinic | — | — | — | 6.42 |
| P21 (No. 4) | Monoclinic | — | — | — | 6.28 |
| Imma (No. 74) | Orthorhombic | — | — | — | 6.46 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 6.39 |
Uses
Applications
Where LaTiNO2 is used.
Photocatalytic water splittingSolar energy conversionVisible-light-driven catalysis
Reference
Frequently Asked Questions
Common questions about LaTiNO2, answered from cross-validated data.
What is LaTiNO2?
Lanthanum titanium oxynitride is a semiconducting material belonging to the perovskite-type oxynitride family. It is primarily investigated for its potential to facilitate the conversion of light into chemical energy through photocatalytic processes.
More questions
What is LaTiNO2 used for?
LaTiNO2 is used in photocatalytic water splitting, solar energy conversion, and visible-light-driven catalysis.
What is the band gap of LaTiNO2?
LaTiNO2 has a DFT-computed band gap of 0.56–1.31 eV across 23 reported structures.
Is LaTiNO2 a metal, semiconductor, or insulator?
With a band gap up to 1.31 eV it is a semiconductor.
Is LaTiNO2 thermodynamically stable?
LaTiNO2 has a lowest energy above hull of 0.035 eV/atom (metastable).
What is the crystal structure of LaTiNO2?
The lowest-energy reported polymorph of LaTiNO2 is orthorhombic symmetry, space group I212121 (No. 24).
What is the density of LaTiNO2?
The computed density of the ground-state structure of LaTiNO2 is 6.19 g/cm³.
How many polymorphs of LaTiNO2 are known?
23 structures of LaTiNO2 are reported across 3 databases, spanning 5 distinct space groups.
What elements does LaTiNO2 contain?
LaTiNO2 contains La, N, O, and Ti (4 elements).
Where does the data for LaTiNO2 come from?
LaTiNO2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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